methyl 4-{[(3-chloropropoxy)carbonyl]amino}benzoate

• ChemBase ID: 80458
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: O=C(c1ccc(cc1)NC(=O)OCCCCl)OC
• Canonical SMILES: ClCCCOC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C12H14ClNO4/c1-17-11(15)9-3-5-10(6-4-9)14-12(16)18-8-2-7-13/h3-6H,2,7-8H2,1H3,(H,14,16)
• InChIKey: XHABXBRSHRJTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3-chloropropoxy)carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-{[(3-chloropropoxy)carbonyl]amino}benzoate
• Synonyms: Methyl 4-{[(3-chloropropoxy)carbonyl]amino}benzoate

Database IDs

• MDL Number: MFCD09907670
• PubChem SID: 162067578
• PubChem CID: 44118843

CALCULATED PROPERTIES

• Acid pKa: 12.653504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.558174
• LogD (pH = 7.4): 2.5581715
• Log P: 2.558174
• Molar Refractivity: 68.7786 cm^3
• Polarizability: 25.918678 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant