(3R)-3-amino-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 271142
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(C(=O)O)[C@H](c1ccccc1)N.Cl
• Canonical SMILES: N[C@@H](c1ccccc1)CC(=O)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H/t8-;/m1./s1
• InChIKey: ABEBCTCOPRULFS-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: (3R)-3-amino-3-phenylpropanoic acid hydrochloride
• Synonyms: (3R)-3-amino-3-phenylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD03092946
• PubChem SID: 164327052
• PubChem CID: 2734697

CALCULATED PROPERTIES

• Acid pKa: 4.031287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4006002
• LogD (pH = 7.4): -1.3901439
• Log P: -1.3895189
• Molar Refractivity: 44.9856 cm^3
• Polarizability: 17.884892 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.655

Product Information

• Purity: 95%