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

• ChemBase ID: 293683
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: O=C(O)C[C@H](N)c1cccc(F)c1
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)F)N
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: GZNJUJNKZBHINS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(3-fluorophenyl)propanoic acid
• Synonyms: (S)-3-Amino-3-(3-fluorophenyl)propanoic acid; 3-Fluoro-L-beta-phenylalanine; H-beta-Phe(3-F)-OH; (S)-3-Amino-3-(3-fluorophenyl)propionic acid; (S)-3-氨基-3-(3-氟苯基)丙酸

Database IDs

• CAS Number: 723284-79-5
• MDL Number: MFCD04113689
• PubChem SID: 180679214
• PubChem CID: 738043

CALCULATED PROPERTIES

• Acid pKa: 3.427368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2490782
• LogD (pH = 7.4): -1.2481608
• Log P: -1.2469522
• Molar Refractivity: 45.202 cm^3
• Polarizability: 17.599693 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%