3-[(4-fluorophenyl)formamido]propanoic acid

• ChemBase ID: 262688
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)F)NCCC(=O)O
• InChI: InChI=1S/C10H10FNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)
• InChIKey: PJBOGHUSZFFYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]propanoic acid
• Synonyms: N-(4-fluorobenzoyl)-beta-alanine; 3-[(4-fluorophenyl)formamido]propanoic acid

Database IDs

• CAS Number: 440341-64-0
• MDL Number: MFCD02936743
• PubChem SID: 164318598
• PubChem CID: 3476861

CALCULATED PROPERTIES

• Acid pKa: 3.731501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86312664
• LogD (pH = 7.4): -2.3872528
• Log P: 0.90526015
• Molar Refractivity: 51.0335 cm^3
• Polarizability: 19.007399 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%