2-amino-3-(3-fluorophenyl)propanoic acid

• ChemBase ID: 9699
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: Fc1cc(ccc1)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)F)N
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: VWHRYODZTDMVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-fluorophenylalanine
• Synonyms: DL-3-Fluorophenylalanine

Database IDs

• CAS Number: 2629-54-1
• MDL Number: MFCD00004273
• PubChem SID: 160973006
• PubChem CID: 9976

CALCULATED PROPERTIES

• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601942 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.8590033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0421922
• LogD (pH = 7.4): -1.046044
• Log P: -1.0422448

PROPERTIES

Physical Property

• Melting Point: 238.5-239.5°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: AY6300000
• TSCA Listed: false

Product Information

• Purity: 98%