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

• ChemBase ID: 136209
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C[C@@H](c1ccc(c(c1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)[C@@H](N)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3,4-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3,4-dimethoxyphenyl)ethanamine
• Synonyms: (S)-1-(3,4-Dimethoxyphenyl)ethylamine; (S)-3,4-Dimethoxy-α-methylbenzylamine; (1S)-1-(3,4-dimethoxyphenyl)ethan-1-amine; (S)-1-(3,4-二甲氧基苯基)乙胺; (S)-3,4-二甲氧基-α-甲基苄胺

Database IDs

• CAS Number: 65451-89-0
• MDL Number: MFCD06761896
• Beilstein Number: 6801384
• PubChem SID: 162230480
• PubChem CID: 376091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8010305
• LogD (pH = 7.4): -0.98720926
• Log P: 1.2002467
• Molar Refractivity: 51.8766 cm^3
• Polarizability: 20.568651 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.061

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34-52
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥98.5% (GC); 95%; 99%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C10H15NO2

DETAILS

Sigma Aldrich - 727288

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