[ CAS No. 1078-19-9 ] {[proInfo.proName]}

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2D 3D

Structure of 1078-19-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1078-19-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1078-19-9 ]

SDS Specification

Alternatived Products of [ 1078-19-9 ]

Product Details of [ 1078-19-9 ]

CAS No. :	1078-19-9	MDL No. :	MFCD00001695
Formula :	C₁₁H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	C₆H₃(OCH₃)C₄H₆O	InChI Key :	MNALUTYMBUBKNX-UHFFFAOYSA-N
M.W :	176.21	Pubchem ID :	14112
Synonyms :		Chemical Name :	6-Methoxy-3,4-dihydronaphthalen-1(2H)-one

Calculated chemistry of [ 1078-19-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.79
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.609 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.2 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0532 mg/ml ; 0.000302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 1078-19-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1078-19-9 ]

* 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 [ 1078-19-9 ]

[ 1078-19-9 ] Synthesis Path-Downstream 1~9

1
[ 1730-48-9 ]
[ 1885-13-8 ]
[ 1078-19-9 ]

Reference： [1]Tetrahedron,1985,vol. 41,p. 4107 - 4118

2
[ 1078-19-9 ]
[ 1885-13-8 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 550 - 556

3
[ 105-36-2 ]
[ 1078-19-9 ]
[ 87901-81-3 ]

Reference： [1]Chemical Research in Toxicology,2002,vol. 15,p. 332 - 342

4
[ 1078-19-9 ]
/PMAMJ₁₆₂--930/ [ No CAS ]
[ 87901-81-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1994,vol. 31,p. 1251 - 1258

5
[ 1078-19-9 ]
[ 51015-29-3 ]

Reference： [1]Synthetic Communications,1993,vol. 23,p. 2965 - 2971

6
[ 6943-97-1 ]
[ 1078-19-9 ]

Reference： [1]Australian Journal of Chemistry,1990,vol. 43,p. 815 - 824
[2]Australian Journal of Chemistry,1990,vol. 43,p. 815 - 824

7
[ 80567-00-6 ]
[ 1078-19-9 ]
6-methoxy-2-(2,6-dimethylmorpholinomethyl)-1,2,3,4-tetrahydronaphthalen-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%	With paraformaldehyde;hydrogenchloride; In ethanol;	EXAMPLE 1 This Example illustrates the preparation of 6-methoxy-2-(2,6-dimethylmorpholinomethyl)-1,2,3,4-tetrahydronaphthalene (compound No. 11 of Table 1). 6-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one (17.6 g, 0.1 mol), <strong>[80567-00-6]2,6-dimethylmorpholine hydrochloride</strong> (15.1 g, 0.1 mol), and paraformaldehyde (6.0 g, 0.2 mol) were refluxed together in ethanol (50 ml) with concentrated hydrochloric acid (0.25 ml) as a catalyst for 3 hours. The reaction was cooled and poured into water containing concentrated hydrochloric acid (5 ml) and extracted with ether (200 ml). The aqueous solution was cooled in ice and neutralised with sodium hydroxide solution (10%) then extracted with ether (2*200 ml) dried over magnesium sulphate and evaporated under reduced pressure to give a residue which was recrystallized from petrol (60-80) to give 6-methoxy-2-(2,6-dimethylmorpholinomethyl)-1,2,3,4-tetrahydronaphthalen-1-one a white crystalline solid (10 g, 33% yield) melting at 110 C.

Reference： [1]Patent: US4785006,1988,A

8
[ 1078-19-9 ]
[ 703-67-3 ]

Reference： [1]Organic Letters,2011,vol. 13,p. 6488 - 6491

9
[ 5417-17-4 ]
[ 1078-19-9 ]
C₂₀H₁₉ClO₄ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 3549 - 3561
[2]Chemical Biology and Drug Design,2016,vol. 88,p. 889 - 898

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Isomers

Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 1078-19-9 ]

Aryls

[ 6836-19-7 ]

7-Methoxy-3,4-dihydronaphthalen-1(2H)-one

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Ethers

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7-Methoxy-8-methyl-3,4-dihydronaphthalen-1(2H)-one

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Code	Phrase
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P322
P330	Rinse mouth.
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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.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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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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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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
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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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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
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
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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. 1078-19-9 ] {[proInfo.proName]}

Quality Control of [ 1078-19-9 ]

Related Doc. of [ 1078-19-9 ]

Product Details of [ 1078-19-9 ]

Calculated chemistry of [ 1078-19-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1078-19-9 ]

Application In Synthesis of [ 1078-19-9 ]

[ 1078-19-9 ] Synthesis Path-Downstream 1~9

Technical Information

Related Functional Groups of [ 1078-19-9 ]

Aryls

Ethers

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1078-19-9 ]