methyl N-(pyridin-3-yl)carbamate

• ChemBase ID: 137519
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: COC(=O)Nc1cccnc1
• Canonical SMILES: COC(=O)Nc1cccnc1
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)9-6-3-2-4-8-5-6/h2-5H,1H3,(H,9,10)
• InChIKey: BJZCVSWNTPRACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(pyridin-3-yl)carbamate
• IUPAC Traditional name: methyl N-(pyridin-3-yl)carbamate
• Synonyms: Methyl 3-pyridylcarbamate; 3-吡啶基氨基甲酸甲酯

Database IDs

• CAS Number: 6269-24-5
• MDL Number: MFCD00010436
• PubChem SID: 162231781
• PubChem CID: 234555

CALCULATED PROPERTIES

• Acid pKa: 12.350126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5896692
• LogD (pH = 7.4): 0.6122724
• Log P: 0.6125749
• Molar Refractivity: 40.3877 cm^3
• Polarizability: 15.033178 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H8N2O2