6943-97-1|1-(3-Bromopropyl)-3-methoxybenzene| Ambeed

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Quality Control of [ 6943-97-1 ] Purity: 95% SDS Specification

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Product Details of [ 6943-97-1 ]

CAS No. :	6943-97-1
Formula :	C₁₀H₁₃BrO
M.W :	229.11
SMILES Code :	COC1=CC=CC(CCCBr)=C1
MDL No. :	MFCD00045055
InChI Key :	LISAIUHOJQKVHK-UHFFFAOYSA-N
Pubchem ID :	138877

Safety of [ 6943-97-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 6943-97-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.4
Num. rotatable bonds	4
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	55.38
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	9.23 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.75
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.67
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.02
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	3.19
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.51
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.23

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.68
Solubility	0.048 mg/ml ; 0.00021 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.55
Solubility	0.0641 mg/ml ; 0.00028 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-4.6
Solubility	0.00577 mg/ml ; 0.0000252 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	Yes
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.09 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.68

Application In Synthesis of [ 6943-97-1 ]

* 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 [ 6943-97-1 ]

[ 6943-97-1 ] Synthesis Path-Downstream 1~35

1
[ 505-23-7 ]
[ 6943-97-1 ]
[ 129225-94-1 ]

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

2
[ 5768-79-6 ]
[ 6943-97-1 ]
[ 92763-94-5 ]

References: [1]Journal of Organic Chemistry,1984,vol. 49,p. 4745 - 4752.

3
[ 54911-85-2 ]
[ 6943-97-1 ]
7-(3-methoxyphenyl)-4-hydroxyheptyl tetrahydropyranyl ether [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1739 - 1742.

4
[ 1023-17-2 ]
[ 6943-97-1 ]
[ 109610-53-9 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 832 - 837.

5
[ 7252-82-6 ]
[ 6943-97-1 ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide; triphenylphosphine; In dichloromethane; at 20℃; for 16h;Ice-cooling;	(16-2) Synthesis of 1-(3-bromopropyl)-3-methoxybenzene (compound 16-2) Compound 16-1 (2.00 g) was dissolved in methylene chloride (50 ml), triphenylphosphine (3.58 g) and N-bromosuccinimide (2.40 g) were added under ice-cooling, and the mixture was stirred under ice-cooling for 1 hr, and further at room temperature for 15 hr. The reaction mixture was washed with water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. Diethyl ether (100 ml) was added, and the precipitated triphenylphosphine oxide was filtered off. The concentrate of the filtrate was purified by silica gel column chromatography (hexane alone) to give the object product (2.07 g) as a pale-yellow oil. 1H-NMR(CDCl3) delta (ppm): 2.13-2.20(2H, m), 2.76(2H, t, J=7.4Hz), 3.40(2H, t, J=6.6Hz), 3.80(3H, s), 6.74-6.70(3H, m), 7.18-7.23(1H, m).

References: [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1739 - 1742.
[2]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 365 - 369.
[3]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 832 - 837.
[4]Journal of the Chemical Society,1963,p. 5072 - 5094.
[5]Tetrahedron,1994,vol. 50,p. 3297 - 3314.
[6]Patent: EP2168944,2010,A1 .Location in patent: Page/Page column 56.

6
[ 6943-97-1 ]
[ 134354-09-9 ]
[ 134329-64-9 ]

References: [1]Australian Journal of Chemistry,1992,vol. 45,p. 187 - 203.

7
[ 6943-97-1 ]
[ 151-50-8 ]
[ 91152-85-1 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1984,vol. 103,p. 169 - 173.

8
[ 6943-97-1 ]
[ 139437-11-9 ]
[ 134329-65-0 ]

References: [1]Australian Journal of Chemistry,1992,vol. 45,p. 187 - 203.

9
[ 6943-97-1 ]
Lithium; 1-methoxy-4-methyl-bicyclo[2.2.2]oct-5-ene-2-carboxylate [ No CAS ]
[ 134329-65-0 ]

References: [1]Australian Journal of Chemistry,1992,vol. 45,p. 187 - 203.

10
[ 6943-97-1 ]
[ 77-71-4 ]
[ 81572-15-8 ]

References: [1]Journal of Organic Chemistry,1982,vol. 47,p. 2787 - 2789.

11
[ 6943-97-1 ]
[ 140-29-4 ]
[ 109610-54-0 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 832 - 837.

12
[ 6943-97-1 ]
[ 123-11-5 ]
[ 73087-65-7 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 1567 - 1577.

13
[ 6943-97-1 ]
[ 108-98-5 ]
[ 129169-39-7 ]

References: [1]Tetrahedron,1990,vol. 46,p. 2111 - 2128.

14
[ 6943-97-1 ]
[ 124-40-3 ]
[ 77318-04-8 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 678 - 683.

15
[ 6943-97-1 ]
[ 135-02-4 ]
[ 75849-13-7 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 1567 - 1577.

16
[ 6943-97-1 ]
[ 67-64-1 ]
[ 156868-20-1 ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

17
[ 6943-97-1 ]
[ 107-02-8 ]
[ 408523-53-5 ]

References: [1]Australian Journal of Chemistry,1992,vol. 45,p. 187 - 203.

18
[ 6943-97-1 ]
[ 67337-69-3 ]
[ 92763-90-1 ]

References: [1]Journal of Organic Chemistry,1984,vol. 49,p. 4745 - 4752.

19
[ 6943-97-1 ]
[ 101-41-7 ]
[ 109610-52-8 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 832 - 837.

20
[ 1971-83-1 ]
[ 74-88-4 ]
[ 6943-97-1 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 1567 - 1577.

21
[ 6943-97-1 ]
[ 603-35-0 ]
[ 28437-33-4 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1979,vol. 98,p. 32 - 36.

22
[ 6943-97-1 ]
[ 1066-26-8 ]
[ 1424-70-0 ]

References: [1]Journal of the Chemical Society,1963,p. 5072 - 5094.

Yield	Reaction Conditions	Operation in experiment
		This compound is prepared according to the method described by H. Konig et al. in Chem. Ber., 92 (1959), 429-433. 1.1.d 1-(3-bromopropyl)-3-(1-methylethoxy)benzene. 1.1.e 1-(3-bromopropyl)-2,3-dimethoxybenzene. 1.1.f 1-(3-bromopropyl)-3,4-dimethoxybenzene. 1.1.g 1-(3-bromopropyl)-3-methoxybenzene. 1.1.h 1-(3-bromopropyl)-2-methoxybenzene. 1.1.j 1-(3-bromopropyl)-2-chloro-5-methoxybenzene.
		One gram of this propyl alcohol in 50 ml. of benzene is boiled with a slight excess of phosphorus pentabromide until thin layer chromatography no longer indicates the presence of starting alcohol. The reaction mixture is cooled, washed with water and dilute sodium carbonate solution, dried over sodium sulfate and concentrated to dryness to give 3-(m-methoxyphenyl)propyl bromide (XI) (R2 is hydrogen; R3 is methyl) which is purified by distillation. EQU14

24
[ 6943-97-1 ]
[ 37567-78-5 ]
1-[3-(2,6-dimethoxy-cyclohexa-2,5-dienyl)-propyl]-3-methoxy-benzene [ No CAS ]

References: [1]Journal of Organic Chemistry,1998,vol. 63,p. 2867 - 2872.

25
[ 6943-97-1 ]
[ 327621-55-6 ]

References: [1]Journal of Organic Chemistry,1998,vol. 63,p. 2867 - 2872.

26
[ 6943-97-1 ]
6'-methoxyspiro[cyclohexane-1,1'-(3',4'-dihydro-2'H-naphthalene)]-2,6-dione [ No CAS ]

References: [1]Journal of Organic Chemistry,1998,vol. 63,p. 2867 - 2872.

27
[ 6943-97-1 ]
2-[3-(3-methoxy-phenyl)-propyl]-3-trimethylsilanyloxy-cyclohex-2-enone [ No CAS ]

References: [1]Journal of Organic Chemistry,1998,vol. 63,p. 2867 - 2872.

28
[ 6943-97-1 ]
[ 33214-69-6 ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

29
[ 6943-97-1 ]
[ 91425-13-7 ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

30
[ 6943-97-1 ]
[ 156868-88-1 ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

31
[ 6943-97-1 ]
[ 156868-22-3 ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

32
[ 6943-97-1 ]
[ 156868-91-6 ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

33
[ 6943-97-1 ]
3-Methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl chloride [ No CAS ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

34
[ 6943-97-1 ]
5,6,7,8-tetrahydro-3-methoxy-8,8-dimethyl-2-naphthalenecarboxylic acid methyl ester [ No CAS ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

35
[ 6943-97-1 ]
4-Methoxy-5,5-dimethyl-5,6,7,8-tetrahydro-naphthalene-1-carbonyl chloride [ No CAS ]

References: [1]Tetrahedron,1994,vol. 50,p. 3297 - 3314.

Historical Records

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Nomenclature of Ethers • Preparation of Ethers • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reactions of Ethers • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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.
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H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
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
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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
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.: 6943-97-1

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CAS No.: 6943-97-1

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[ 6943-97-1 ] Synthesis Path-Downstream 1~35

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