2-amino-3-hydroxy-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 119562
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: C(C(=O)O)(C(c1ccccc1)O)N.Cl
• Canonical SMILES: OC(C(C(=O)O)N)c1ccccc1.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c10-7(9(12)13)8(11)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H
• InChIKey: VMVQTRSWQMRKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: m-tyrosine hydrochloride
• Synonyms: 2-amino-3-hydroxy-3-phenylpropanoic acid hydrochloride

Database IDs

• PubChem SID: 162107831
• PubChem CID: 17388687

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.1606095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.102949
• LogD (pH = 7.4): -2.1159918
• Log P: -2.1032062
• Molar Refractivity: 46.3238 cm^3
• Polarizability: 18.523901 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Salt Data: HCl