methyl N-(4-chloropyridin-2-yl)carbamate

• ChemBase ID: 87673
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: n1c(cc(cc1)Cl)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1cc(Cl)ccn1
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)10-6-4-5(8)2-3-9-6/h2-4H,1H3,(H,9,10,11)
• InChIKey: KZEFCECVTCHENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(4-chloropyridin-2-yl)carbamate
• IUPAC Traditional name: methyl N-(4-chloropyridin-2-yl)carbamate
• Synonyms: 4-Chloro-2-[(methoxycarbonyl)amino]pyridine; 4-Chloro-2-(methoxycarbamido)pyridine; Methyl (4-chloropyridin-2-yl)carbamate 97%; Methyl (4-chloropyridin-2-yl)carbamate

Database IDs

• CAS Number: 889676-38-4
• MDL Number: MFCD03392094
• PubChem SID: 162074713
• PubChem CID: 25307180

CALCULATED PROPERTIES

• Acid pKa: 12.855753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8105435
• LogD (pH = 7.4): 1.8110689
• Log P: 1.8110771
• Molar Refractivity: 45.506 cm^3
• Polarizability: 16.981274 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-172°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%