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

• ChemBase ID: 271866
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: C(c1ccccc1)(N)(CO)CC.Cl
• Canonical SMILES: CCC(c1ccccc1)(CO)N.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-2-10(11,8-12)9-6-4-3-5-7-9;/h3-7,12H,2,8,11H2,1H3;1H
• InChIKey: FMRRXTCIVABXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089440
• PubChem SID: 164327776
• PubChem CID: 50988202

CALCULATED PROPERTIES

• Acid pKa: 14.691539
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7116617
• LogD (pH = 7.4): -0.73841995
• Log P: 1.2717783
• Molar Refractivity: 49.6561 cm^3
• Polarizability: 19.853971 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%