[ CAS No. 4224-70-8 ] {[proInfo.proName]}

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Quality Control of [ 4224-70-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4224-70-8 ]

SDS Specification

Alternatived Products of [ 4224-70-8 ]

Product Details of [ 4224-70-8 ]

CAS No. :	4224-70-8	MDL No. :	MFCD00004422
Formula :	C₆H₁₁BrO₂	Boiling Point :	-
Linear Structure Formula :	Br(CH₂)₅COOH	InChI Key :	NVRVNSHHLPQGCU-UHFFFAOYSA-N
M.W :	195.05	Pubchem ID :	20210
Synonyms :

Calculated chemistry of [ 4224-70-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.6
TPSA :	37.3 ?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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	8.35 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	7.71 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.43 mg/ml ; 0.00735 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Safety of [ 4224-70-8 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4224-70-8 ]

* 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.

Downstream synthetic route of [ 4224-70-8 ]

[ 4224-70-8 ] Synthesis Path-Downstream 1~6

1
[ 4224-70-8 ]
[ 3695-77-0 ]
[ 80441-55-0 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 4579 - 4583
[2]Journal of the American Chemical Society,1982,vol. 104,p. 1391 - 1403
[3]ACS Medicinal Chemistry Letters,2012,vol. 3,p. 799 - 803

2
[ 4224-70-8 ]
[ 24954-67-4 ]
[ 125238-99-5 ]
3-allyloxycarbonylamino-benzoic acid [ No CAS ]
Fmoc-Cys(Mmt)OH [ No CAS ]
cyc[Hex-Dab-Cys]-Thr-(3-aminobenzoyl)-NHCH₂CH₂PhNO₂ [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 93 - 99

3
[ 4224-70-8 ]
[ 4985-46-0 ]
C₂₆H₃₂N₄O₃⁽²⁺⁾*2I^(1-) [ No CAS ]

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 2953 - 2959

4
[ 4224-70-8 ]
[ 4985-46-0 ]
[ 1593627-55-4 ]

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 2953 - 2959

5
[ 4224-70-8 ]
[ 6100-60-3 ]
C₁₃H₁₇BrO₄ [ No CAS ]

Reference： [1]Chemical Communications,2015,vol. 51,p. 881 - 884

6
[ 4224-70-8 ]
[ 6070-59-3 ]
8-((4-methoxyphenyl)(phenyl)(p-polystyryl)methylthio)octanoic acid [ No CAS ]
6-(8-(1-tert-butoxy-3-methyl-1-oxobutan-2-ylamino)-8-oxooctylthio)hexanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.37 g		suspension of 1,38 g (1,0 mmol) of 8-((4-methoxyphenyl)(phenyl)(p- polystyryl)methylthio)octanoic acid in 10 ml DMF were treated twice with 140 mg HOBt and 125 mg DIC. The obtained resin was washed 5X with 6 ml DMF and filtered. Then a solution of <strong>[6070-59-3]tert-butyl 2-amino-3-methylbutanoate</strong> [obtained by the alkaline extraction of 420 mg (2,0 mmol) of <strong>[6070-59-3]tert-butyl 2-amino-3-methylbutanoate</strong> hydrochloride] in 4 ml DMF was added and the mixture was shacked for 3 h at RT. The resin was filtered and washed 3X DMF and 6X DCM. The resin was then treated 6Xwith 5 ml of 1,5% TFA inDCM and the combined filtrates were extracted with water and brine and the DCM solution was concentrated in the RE. The obtained oil was dissolved in 5 ml DMF and to the obtained solution 260 mg DIPEA and 195 mg 6-bromohexanoic acid in 5 ml DMF were added at 5oC. The mixture was stirred for additional 1 h at 5oC and 3 h at RT. Then 260 mg DIPEA and 254 mg 3-aminopropane-1 thiol hydrochloride (cysteaminehydrochloride) were added and the mixture was stirred for additional 2 h at RT. To the obtained DMF solution was then added EtAc and brine and the EtAc layer was extracted 3X with 5%-citric acid and water, the organic layer was dryed over anhydrous Na2SO4 and concentrated in the RE. Yield: 0,37 g of a yellowish oil (83%).

Reference： [1]Patent: WO2015/28966,2015,A2 .Location in patent: Page/Page column 72; 73

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? General Reactivity ? Grignard Reaction ? Heat of Combustion ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

Historical Records

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[ 4224-70-8 ]

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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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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:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P314	Get medical advice/attention if you feel unwell.
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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.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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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.
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P401
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
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P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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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
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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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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H320	Causes eye irritation
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H370	Causes damage to organs
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
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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. 4224-70-8 ] {[proInfo.proName]}

Quality Control of [ 4224-70-8 ]

Related Doc. of [ 4224-70-8 ]

Product Details of [ 4224-70-8 ]

Calculated chemistry of [ 4224-70-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 4224-70-8 ]

Application In Synthesis of [ 4224-70-8 ]

[ 4224-70-8 ] Synthesis Path-Downstream 1~6

Technical Information

Related Functional Groups of [ 4224-70-8 ]

Aliphatic Chain Hydrocarbons

Bromides

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 4224-70-8 ]