2-amino-3-(2-fluoro-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 11962
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: C(N)(Cc1ccc(cc1F)O)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1F)O)N
• InChI: InChI=1S/C9H10FNO3/c10-7-4-6(12)2-1-5(7)3-8(11)9(13)14/h1-2,4,8,12H,3,11H2,(H,13,14)
• InChIKey: WEJIXBMNLWITCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
• Synonyms: 2-Fluoro-DL-tyrosine

Database IDs

• CAS Number: 7656-31-7
• MDL Number: MFCD03005295
• PubChem SID: 160975269
• PubChem CID: 355233

CALCULATED PROPERTIES

• Acid pKa: 1.5557903
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3462126
• LogD (pH = 7.4): -1.3808225
• Log P: -1.3459893
• Molar Refractivity: 47.3136 cm^3
• Polarizability: 18.269508 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-285°C

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false