2-[(3-chlorophenyl)(furan-2-ylmethyl)amino]acetic acid

• ChemBase ID: 273424
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: N(c1cc(Cl)ccc1)(Cc1occc1)CC(=O)O
• Canonical SMILES: OC(=O)CN(c1cccc(c1)Cl)Cc1ccco1
• InChI: InChI=1S/C13H12ClNO3/c14-10-3-1-4-11(7-10)15(9-13(16)17)8-12-5-2-6-18-12/h1-7H,8-9H2,(H,16,17)
• InChIKey: LPMXHFDBCAAQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)(furan-2-ylmethyl)amino]acetic acid
• IUPAC Traditional name: [(3-chlorophenyl)(furan-2-ylmethyl)amino]acetic acid
• Synonyms: 2-[(3-chlorophenyl)(furan-2-ylmethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD11926779
• PubChem SID: 164329334
• PubChem CID: 39365223

CALCULATED PROPERTIES

• Acid pKa: 4.199494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6288728
• LogD (pH = 7.4): -0.08576352
• Log P: 2.9480374
• Molar Refractivity: 68.3795 cm^3
• Polarizability: 25.88196 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.554

Product Information

• Purity: 95%