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

• ChemBase ID: 176508
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C([C@H](N)c1ccccc1)C(=O)O.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-;/m0./s1
• InChIKey: ABEBCTCOPRULFS-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-3-phenylpropanoic acid hydrochloride
• Synonyms: (βS)-β-Aminobenzenepropanoic Acid Hydrochloride; (S)-3-Amino-3-phenylpropionic Acid Hydrochloride; (S)-3-Phenyl-β-alanine Hydrochloride

Database IDs

• CAS Number: 83649-47-2
• PubChem SID: 164232418
• PubChem CID: 24820433

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

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 198-200°C