2-{[(4-fluorophenyl)methyl]amino}propanoic acid

• ChemBase ID: 259418
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(C(NCc1ccc(F)cc1)C)O
• Canonical SMILES: CC(C(=O)O)NCc1ccc(cc1)F
• InChI: InChI=1S/C10H12FNO2/c1-7(10(13)14)12-6-8-2-4-9(11)5-3-8/h2-5,7,12H,6H2,1H3,(H,13,14)
• InChIKey: LEHHULZCRCOQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]amino}propanoic acid
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]amino}propanoic acid
• Synonyms: 2-{[(4-fluorophenyl)methyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD09836863
• PubChem SID: 164315328
• PubChem CID: 16769609

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.7502488
• LogD (pH = 7.4): -0.75250393
• Log P: -0.7502843
• Molar Refractivity: 50.1009 cm^3
• Polarizability: 19.427025 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.5539714
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): -1.497

Product Information

• Purity: 95%