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

• ChemBase ID: 98950
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: N(c1cccc(c1)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCNc1cccc(c1)F
• InChI: InChI=1S/C9H10FNO2/c10-7-2-1-3-8(6-7)11-5-4-9(12)13/h1-3,6,11H,4-5H2,(H,12,13)
• InChIKey: WKMPTGFIUPPIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(3-fluorophenyl)amino]propanoic acid
• Synonyms: 3-[(3-Fluorophenyl)amino]propionic acid; 3-[(3-Fluorophenyl)amino]propanoic acid

Database IDs

• CAS Number: 885275-89-8
• PubChem SID: 162085273
• PubChem CID: 17244968

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6195726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.046143323
• LogD (pH = 7.4): -1.7381672
• Log P: 0.7671231
• Molar Refractivity: 47.2522 cm^3
• Polarizability: 17.24199 Å^3
• Polar Surface Area: 49.33 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant