4-(carbamoylmethyl)phenyl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79279
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: O(c1ccc(cc1)CC(=O)N)C(=O)c1cccnc1Cl
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C14H11ClN2O3/c15-13-11(2-1-7-17-13)14(19)20-10-5-3-9(4-6-10)8-12(16)18/h1-7H,8H2,(H2,16,18)
• InChIKey: HOVAVPJELRHZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylmethyl)phenyl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 4-(carbamoylmethyl)phenyl 2-chloropyridine-3-carboxylate
• Synonyms: 4-(2-amino-2-oxoethyl)phenyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00828953
• PubChem SID: 162044042
• PubChem CID: 2774926

CALCULATED PROPERTIES

• Acid pKa: 14.805283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0720358
• LogD (pH = 7.4): 2.0720363
• Log P: 2.0720363
• Molar Refractivity: 74.6999 cm^3
• Polarizability: 28.47059 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true