2-{[(3-chlorophenyl)carbamoyl]amino}acetic acid

• ChemBase ID: 279749
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: C(=O)(Nc1cc(Cl)ccc1)NCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)NCC(=O)O
• InChI: InChI=1S/C9H9ClN2O3/c10-6-2-1-3-7(4-6)12-9(15)11-5-8(13)14/h1-4H,5H2,(H,13,14)(H2,11,12,15)
• InChIKey: QRGLZLOJYCGGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-chlorophenyl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {[(3-chlorophenyl)carbamoyl]amino}acetic acid
• Synonyms: 2-{[(3-chlorophenyl)carbamoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD01105184
• PubChem SID: 164335659
• PubChem CID: 303775

CALCULATED PROPERTIES

• Acid pKa: 3.3817337
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.921916
• LogD (pH = 7.4): -2.2243464
• Log P: 1.1831146
• Molar Refractivity: 55.3838 cm^3
• Polarizability: 20.706242 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%