1-hydroxy-1-phenylpropan-2-aminium chloride

• ChemBase ID: 107493
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: [Cl-].CC([NH3+])C(O)c1ccccc1
• Canonical SMILES: OC(C([NH3+])C)c1ccccc1.[Cl-]
• InChI: InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H
• InChIKey: DYWNLSQWJMTVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-1-phenylpropan-2-aminium chloride
• IUPAC Traditional name: 1-hydroxy-1-phenylpropan-2-aminium chloride
• Synonyms: DL-1-PHENYL-2-AMINOPROPANOL-1 HYDROCHLORIDE

Database IDs

• CAS Number: 7587-43-1
• PubChem SID: 162093461
• PubChem CID: 43833471

CALCULATED PROPERTIES

• Acid pKa: 13.896164
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.0889428
• LogD (pH = 7.4): -1.0537072
• Log P: 0.8852543
• Molar Refractivity: 56.2055 cm^3
• Polarizability: 17.935617 Å^3
• Polar Surface Area: 47.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203971

MP Biomedicals Rare Chemical collection