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

• ChemBase ID: 146223
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: COC(=O)c1ccccc1NC(=O)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C11H13ClN2O3/c1-17-10(15)8-4-2-3-5-9(8)14-11(16)13-7-6-12/h2-5H,6-7H2,1H3,(H2,13,14,16)
• InChIKey: NUKAPQXOPXRWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2-chloroethyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 2-{[(2-chloroethyl)carbamoyl]amino}benzoate
• Synonyms: Methyl 2-[3-(2-chloroethyl)ureido]benzoate; 2-[3-(2-氯乙基)脲基]苯甲酸甲酯

Database IDs

• CAS Number: 77093-92-6
• MDL Number: MFCD00209597
• PubChem SID: 24866766; 162240422
• PubChem CID: 3351016

CALCULATED PROPERTIES

• Acid pKa: 11.927268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4190533
• LogD (pH = 7.4): 2.4190412
• Log P: 2.4190536
• Molar Refractivity: 65.863 cm^3
• Polarizability: 24.514578 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: ClCH2CH2NHCONHC6H4CO2CH3

DETAILS

Sigma Aldrich - 427527

Packaging
5 g in glass bottle