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

• ChemBase ID: 273283
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: C(c1ccccc1)(C(N)CO)C.Cl
• Canonical SMILES: OCC(C(c1ccccc1)C)N.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(10(11)7-12)9-5-3-2-4-6-9;/h2-6,8,10,12H,7,11H2,1H3;1H
• InChIKey: FBDKBSKNIASSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483314
• PubChem SID: 164329193
• PubChem CID: 54592801

CALCULATED PROPERTIES

• Acid pKa: 15.1079035
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.862625
• LogD (pH = 7.4): -0.90048516
• Log P: 1.1223134
• Molar Refractivity: 49.7205 cm^3
• Polarizability: 19.777315 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%