(1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 271640
• Molecular Formular: C10H15Cl2NO2
• Molecular Mass: 252.1376
• Monoisotopic Mass: 251.04798409
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)[C@@H](N)C.Cl
• Canonical SMILES: COc1cc(OC)c(cc1[C@@H](N)C)Cl.Cl
• InChI: InChI=1S/C10H14ClNO2.ClH/c1-6(12)7-4-8(11)10(14-3)5-9(7)13-2;/h4-6H,12H2,1-3H3;1H/t6-;/m0./s1
• InChIKey: PSSLZCCAZQZFEM-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17977154
• PubChem SID: 164327550
• PubChem CID: 50988590

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.119808
• LogD (pH = 7.4): 0.13674511
• Log P: 1.8042914
• Molar Refractivity: 56.6814 cm^3
• Polarizability: 22.45734 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%