methyl [(5-chloropyridin-2-yl)carbamoyl]formate

• ChemBase ID: 88171
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: n1cc(ccc1NC(=O)C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(=O)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C8H7ClN2O3/c1-14-8(13)7(12)11-6-3-2-5(9)4-10-6/h2-4H,1H3,(H,10,11,12)
• InChIKey: QXJJODRMMDQBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl [(5-chloropyridin-2-yl)carbamoyl]formate
• IUPAC Traditional name: methyl [(5-chloropyridin-2-yl)carbamoyl]formate
• Synonyms: Methyl [(5-chloropyridin-2-yl)amino](oxo)acetate

Database IDs

• PubChem SID: 162104546
• PubChem CID: 44119563

CALCULATED PROPERTIES

• Acid pKa: 10.564721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5304977
• LogD (pH = 7.4): 1.5303239
• Log P: 1.5306075
• Molar Refractivity: 50.4464 cm^3
• Polarizability: 18.963799 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant