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

• ChemBase ID: 11963
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: C(N)(Cc1ccc(c(c1)F)O)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(c(c1)F)O)N
• InChI: InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)
• InChIKey: VIIAUOZUUGXERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 403-90-7
• MDL Number: MFCD00063075
• PubChem SID: 160975270
• PubChem CID: 92100

CALCULATED PROPERTIES

• Acid pKa: 1.5659343
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3463511
• LogD (pH = 7.4): -1.389644
• Log P: -1.3460473
• Molar Refractivity: 47.3136 cm^3
• Polarizability: 18.269928 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%