CAS 65451-89-0|(1S)-1-(3,4-dimethoxyphenyl)ethan-1-amine|(1S)-1-(3,4-dimethoxyphenyl)ethanamine|(S)-3,4-Dimethoxy-α-methylbenzylamine|(S)-1-(3,4-Dimethoxyphenyl)ethylamine|(S)-1-(3,4-二甲氧基苯基)乙...

Molecular Formula

C₁₀H₁₅NO₂

Molecular Mass

181.2316

Exact Mass

181.11027873

InChI

InChI=1S/C10H15NO2/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7H,11H2,1-3H3/t7-/m0/s1

InChIKey

OEPFPKVWOOSTBV-ZETCQYMHSA-N

Canonic Smiles

COc1cc(ccc1OC)[C@@H](N)C

Isomeric Smiles

C[C@@H](c1ccc(c(c1)OC)OC)N

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8010305

LogD (pH = 7.4)

-0.98720926

Log P

1.2002467

Molar Refractivity

51.8766

Polarizability

20.568651

Polar Surface Area

44.48

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

376091

IUPAC name

(1S)-1-(3,4-dimethoxyphenyl)ethan-1-amine

IUPAC Traditional name

(1S)-1-(3,4-dimethoxyphenyl)ethanamine

Synonyms

(S)-3,4-Dimethoxy-α-methylbenzylamine(S)-1-(3,4-Dimethoxyphenyl)ethylamine(S)-1-(3,4-二甲氧基苯基)乙胺(S)-3,4-二甲氧基-α-甲基苄胺(1S)-1-(3,4-dimethoxyphenyl)ethan-1-amine

MDL Number

Beilstein Number

CAS Number

PubChem SID

Product Information

Safety Information

GHS Precautionary statements

P280-P305+P351+P338-P310

Safety Statements

26-36/37/39-45

GHS Signal Word

Danger

MSDS Link

Download link

GHS Hazard statements

H314

Risk Statements

34-52

German water hazard class

GHS Pictograms

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

European Hazard Symbols

Corrosive (C)

Physical Property

Hydrophobicity(logP)

1.061

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

727288

Packaging
1, 5 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

No Data Available

Click here to submit data

Academic Data

PubChem

376091

IUPAC name

(1S)-1-(3,4-dimethoxyphenyl)ethan-1-amine

IUPAC Traditional name

(1S)-1-(3,4-dimethoxyphenyl)ethanamine

Synonyms

(S)-3,4-Dimethoxy-α-methylbenzylamine(S)-1-(3,4-Dimethoxyphenyl)ethylamine(S)-1-(3,4-二甲氧基苯基)乙胺(S)-3,4-二甲氧基-α-甲基苄胺(1S)-1-(3,4-dimethoxyphenyl)ethan-1-amine

MDL Number

Beilstein Number

CAS Number

PubChem SID

Product Information