(2S)-2-amino-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 157787
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1ccc(cc1)C[C@@H](C(=O)O)N.Cl
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H/t8-;/m0./s1
• InChIKey: ZAIZDXVMSSDZFA-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: L-phenylalanine hydrochloride
• Synonyms: L-Phenylalanine hydrochloride solution; L-苯丙氨酸盐酸盐 溶液

Database IDs

• CAS Number: 17585-69-2
• MDL Number: MFCD03791079
• Beilstein Number: 8584529
• PubChem SID: 24867581; 162251924
• PubChem CID: 12000150

CALCULATED PROPERTIES

• Acid pKa: 2.4692297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1845678
• LogD (pH = 7.4): -1.1878599
• Log P: -1.1844385
• Molar Refractivity: 45.1163 cm^3
• Polarizability: 17.887253 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C9H11NO2 · HCl