3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid

• ChemBase ID: 233088
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)Cl)N
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)NC(=O)N
• InChI: InChI=1S/C10H11ClN2O3/c11-7-3-1-6(2-4-7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)
• InChIKey: WOSVIUFZAGUVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(4-chlorophenyl)propanoic acid

Database IDs

• CAS Number: 39773-45-0
• MDL Number: MFCD03976219
• PubChem SID: 164288998
• PubChem CID: 3783103

CALCULATED PROPERTIES

• Acid pKa: 4.0028176
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5436541
• LogD (pH = 7.4): -2.1943288
• Log P: 0.9631231
• Molar Refractivity: 57.9109 cm^3
• Polarizability: 22.530699 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.062

Product Information

• Purity: 95%