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

• ChemBase ID: 143043
• 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-/m1/s1
• InChIKey: OEPFPKVWOOSTBV-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100570-24-9
• MDL Number: MFCD06761897
• Beilstein Number: 8616003
• PubChem SID: 162237266
• PubChem CID: 793783

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

• Boiling Point: 120°C/1mm
• Hydrophobicity(logP): 1.061

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; 22-38-41
• Safety Statements: 20-26-36/37/39-45; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H302-H315-H318-H413
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: ≥98.5% (GC); 95%; 98%, ee 98+%; 99%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C10H15NO2

DETAILS

Sigma Aldrich - 727229

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