[ CAS No. 700-58-3 ] {[proInfo.proName]}

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2D 3D

Structure of 700-58-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 700-58-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 700-58-3 ]

SDS Specification

Alternatived Products of [ 700-58-3 ]

Product Details of [ 700-58-3 ]

CAS No. :	700-58-3	MDL No. :	MFCD00074737
Formula :	C₁₀H₁₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYKFYARMMIESOX-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	64151
Synonyms :		Chemical Name :	Adamantan-2-one

Calculated chemistry of [ 700-58-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.04
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	1.92 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	2.63 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.8 mg/ml ; 0.0253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

Safety of [ 700-58-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 700-58-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 700-58-3 ]
Downstream synthetic route of [ 700-58-3 ]

[ 700-58-3 ] Synthesis Path-Upstream 1~1

1
[ 700-58-3 ]
[ 20098-17-3 ]

Reference： [1] Petroleum Chemistry, 2004, vol. 44, # 2, p. 126 - 133

[ 700-58-3 ] Synthesis Path-Downstream 1~6

1
[ 700-58-3 ]
[ 42548-78-7 ]
[ 106577-14-4 ]

Reference： [1]Journal of Pharmaceutical Sciences,1987,vol. 76,p. 930 - 934

2
[ 700-58-3 ]
[ 6914-71-2 ]
C₁₆H₂₂O₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 7805 - 7808

3
[ 700-58-3 ]
[ 131878-23-4 ]
(1-adamantan-2-yl-pyrrolidin-3-yl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1815 - 1826

4
[ 700-58-3 ]
[ 131852-53-4 ]
[ 1026904-33-5 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1815 - 1826

5
[ 700-58-3 ]
[ 42019-78-3 ]
4-((Z)-((5S,7S)-adamantan-2-ylidene)(4-chlorophenyl)methyl)phenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With titanium tetrachloride; zinc; In tetrahydrofuran; at -78 - 20℃; for 5h;Cooling with acetone-dry ice; Reflux;	To the suspension of zinc powder (392 mg, 6.00 mmol) in THF (20 mL) was added dropwise TiC (567 mg, 3.00 mmol) at -78 C (dry ice- Acetone) and subsequently the reaction mixture was refluxed for 2 hr and cooled down to room temperature to add the mixture of 2- adamantanone (155 mg, 1.03 mmol) and (4-chlorophenyl)(4-hydroxyphenyl)methanone (233 mg, 1.00 mmol) in THF (10 mL). The reaction mixture was refluxed for 3 hr again. The reaction mixture was cooled down to room temperature, was poured into a sat. NaHCCb aqueous solution, and stirred until the suspension color was changed from black to white. The mixture was extracted with EtOAc (20 mL x 3), wshed with brine, dried over NaaSCL. The solvent was evaporated under vacuum, followed by a column chromatography on SiCh using 10% EtOAc/n- Hexane as an eluent to afford title compound (280 mg, 80%). (0370) [00188] ? NMR (500 MHz, CDCb) d 1.80-1.97 (m, 10H), 2.02 (s, 2H), 2.74 (s, 1H), 2.82 (s, 1H), 6.76 (d. ./ 8.5 Hz, 2H), 6.99 (d, J= 8.5 Hz, 2H), 7.06 (d, J = 8.5 Hz, 2H), 7.27 (d, J= 8.5 (0371) Hz, 2H). f 3C NMR (126 MHz, CDCb) d 28.36, 31.26, 34.65, 34.74, 36.75, 37.32, 39.79, 115.14, 128.35, 129.14, 131.06, 131.15, 131.94, 135.38, 141.91, 147.36, 154.18. HRMS (El, M:) C23H23OCI Calcd. 350.14375, found 350.14366.

Reference： [1]Patent: WO2019/199863,2019,A1 .Location in patent: Paragraph 00186-00188

6
[ 700-58-3 ]
[ 42019-78-3 ]
8,8'-(((((5r,7r)-adamantan-2-ylidene)methylene)bis(4,1-phenylene))bis(oxy))bis(octan-1-ol) [ No CAS ]

Reference： [1]Patent: WO2019/199863,2019,A1

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Isomers

Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Halogenation ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 700-58-3 ]

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Ghs Precautionary Statements

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P334	Immerse in cool water/wrap n wet bandages.
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P403 + P235	Store in a well-ventilated place. Keep cool.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H361d	Suspected of damaging the unborn child
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 700-58-3 ] {[proInfo.proName]}

Quality Control of [ 700-58-3 ]

Related Doc. of [ 700-58-3 ]

Product Details of [ 700-58-3 ]

Calculated chemistry of [ 700-58-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 700-58-3 ]

Application In Synthesis of [ 700-58-3 ]

[ 700-58-3 ] Synthesis Path-Upstream 1~1

[ 700-58-3 ] Synthesis Path-Downstream 1~6

Technical Information

Related Functional Groups of [ 700-58-3 ]

Aliphatic Cyclic Hydrocarbons

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 700-58-3 ]