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

• ChemBase ID: 810481
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: Cl.C(C(C)(O)c1ccccc1)N
• Canonical SMILES: NCC(c1ccccc1)(O)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-9(11,7-10)8-5-3-2-4-6-8;/h2-6,11H,7,10H2,1H3;1H
• InChIKey: QUFNZNCQABGRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-phenylpropan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-2-phenylpropan-2-ol hydrochloride
• Synonyms: 1-AMINO-2-PHENYL-PROPAN-2-OL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 13.96591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1961236
• LogD (pH = 7.4): -1.016734
• Log P: 0.74925596
• Molar Refractivity: 45.1321 cm^3
• Polarizability: 18.006313 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%