3-amino-2-[(4-chlorophenyl)methyl]propan-1-ol hydrochloride

• ChemBase ID: 285837
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: C(c1ccc(Cl)cc1)C(CN)CO.Cl
• Canonical SMILES: NCC(Cc1ccc(cc1)Cl)CO.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c11-10-3-1-8(2-4-10)5-9(6-12)7-13;/h1-4,9,13H,5-7,12H2;1H
• InChIKey: LWGBKISMCRHVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-chlorophenyl)methyl]propan-1-ol hydrochloride
• IUPAC Traditional name: 3-amino-2-[(4-chlorophenyl)methyl]propan-1-ol hydrochloride
• Synonyms: 3-amino-2-[(4-chlorophenyl)methyl]propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD21602647
• PubChem SID: 180671368
• PubChem CID: 72155649

CALCULATED PROPERTIES

• Acid pKa: 15.421213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5979078
• LogD (pH = 7.4): -0.8159862
• Log P: 1.4061397
• Molar Refractivity: 54.9937 cm^3
• Polarizability: 21.619596 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%