3-amino-1-phenylbutan-2-ol hydrochloride

• ChemBase ID: 241756
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: C(Cc1ccccc1)(C(N)C)O.Cl
• Canonical SMILES: OC(C(N)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(11)10(12)7-9-5-3-2-4-6-9;/h2-6,8,10,12H,7,11H2,1H3;1H
• InChIKey: SKUFAOIKZAHRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylbutan-2-ol hydrochloride
• IUPAC Traditional name: 3-amino-1-phenylbutan-2-ol hydrochloride
• Synonyms: 3-amino-1-phenylbutan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD22565915
• PubChem SID: 164297666
• PubChem CID: 71756864

CALCULATED PROPERTIES

• Acid pKa: 14.508512
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8288214
• LogD (pH = 7.4): -1.0314877
• Log P: 1.1739155
• Molar Refractivity: 49.6677 cm^3
• Polarizability: 19.77749 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%