ethyl N-(pyridin-3-yl)carbamate

• ChemBase ID: 255787
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(Nc1cnccc1)OCC
• Canonical SMILES: CCOC(=O)Nc1cccnc1
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)10-7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: YLRSARVOZNPQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(pyridin-3-yl)carbamate
• IUPAC Traditional name: ethyl N-(pyridin-3-yl)carbamate
• Synonyms: ethyl pyridin-3-ylcarbamate

Database IDs

• MDL Number: MFCD00233704
• PubChem SID: 164311697
• PubChem CID: 235275

CALCULATED PROPERTIES

• Acid pKa: 12.341807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94648343
• LogD (pH = 7.4): 0.9690804
• Log P: 0.9693828
• Molar Refractivity: 45.1363 cm^3
• Polarizability: 16.864145 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%