N-[1-(pyridin-3-yl)ethyl]formamide

• ChemBase ID: 73497
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: n1cc(ccc1)C(NC=O)C
• Canonical SMILES: O=CNC(c1cccnc1)C
• InChI: InChI=1S/C8H10N2O/c1-7(10-6-11)8-3-2-4-9-5-8/h2-7H,1H3,(H,10,11)
• InChIKey: VXOPFWHGVDOZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-3-yl)ethyl]formamide
• IUPAC Traditional name: N-[1-(pyridin-3-yl)ethyl]formamide
• Synonyms: N-(1-Pyridin-3-ylethyl)formamide

Database IDs

• CAS Number: 21131-85-1
• MDL Number: MFCD06245409
• PubChem SID: 162038416
• PubChem CID: 2771721

CALCULATED PROPERTIES

• Acid pKa: 15.337028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0010243208
• LogD (pH = 7.4): 0.06710413
• Log P: 0.06806474
• Molar Refractivity: 41.7466 cm^3
• Polarizability: 16.157547 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful