1-amino-3-phenylpropan-2-ol hydrochloride

• ChemBase ID: 76393
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: NCC(O)Cc1ccccc1.Cl
• Canonical SMILES: NCC(Cc1ccccc1)O.Cl
• InChI: InChI=1S/C9H13NO.ClH/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-5,9,11H,6-7,10H2;1H
• InChIKey: GKSPVIFXXCRJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-phenylpropan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-3-phenylpropan-2-ol hydrochloride
• Synonyms: 1-Amino-2-hydroxy-3-phenylpropane hydrochloride; alpha-(Aminomethyl)phenethyl alcohol hydrochloride; 1-Amino-3-phenylpropan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD04117773
• PubChem SID: 162041298
• PubChem CID: 17749884

CALCULATED PROPERTIES

• Acid pKa: 14.796512
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.224105
• LogD (pH = 7.4): -1.2365766
• Log P: 0.7573405
• Molar Refractivity: 45.2489 cm^3
• Polarizability: 17.931671 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant