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

• ChemBase ID: 35916
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(C(=O)O)C(c1cc(F)ccc1)N
• Canonical SMILES: OC(=O)CC(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)
• InChIKey: GZNJUJNKZBHINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-fluorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-fluorophenyl)propanoic acid

Database IDs

• CAS Number: 117391-51-2
• MDL Number: MFCD00764457
• PubChem SID: 160999223
• PubChem CID: 580128

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

Physical Property

• Melting Point: 210 - 212 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%