ethyl 3-{[(2-chloroethyl)carbamoyl]amino}benzoate

• ChemBase ID: 73862
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: N(c1cc(ccc1)C(=O)OCC)C(=O)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1cccc(c1)C(=O)OCC
• InChI: InChI=1S/C12H15ClN2O3/c1-2-18-11(16)9-4-3-5-10(8-9)15-12(17)14-7-6-13/h3-5,8H,2,6-7H2,1H3,(H2,14,15,17)
• InChIKey: BKIXWHLSZMQYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(2-chloroethyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: ethyl 3-{[(2-chloroethyl)carbamoyl]amino}benzoate
• Synonyms: 3-[3-(2-Chloroethyl)ureido]benzoic acid ethyl ester; Ethyl 3-({[(2-chloroethyl)amino]carbonyl}amino)benzoate

Database IDs

• MDL Number: MFCD09836176
• PubChem SID: 162038781
• PubChem CID: 26369200

CALCULATED PROPERTIES

• Acid pKa: 13.1481695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1258614
• LogD (pH = 7.4): 2.1258607
• Log P: 2.1258614
• Molar Refractivity: 70.6116 cm^3
• Polarizability: 26.338722 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant