N-[4-oxo-4-(pyridin-3-yl)butyl]formamide

• ChemBase ID: 169362
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1ccncc1C(=O)CCCNC=O
• Canonical SMILES: O=CNCCCC(=O)c1cccnc1
• InChI: InChI=1S/C10H12N2O2/c13-8-12-6-2-4-10(14)9-3-1-5-11-7-9/h1,3,5,7-8H,2,4,6H2,(H,12,13)
• InChIKey: VBBSCQOGXSQFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-oxo-4-(pyridin-3-yl)butyl]formamide
• IUPAC Traditional name: N-[4-oxo-4-(pyridin-3-yl)butyl]formamide
• Synonyms: N-[4-Oxo-4-(3-pyridinyl)butyl-formamide; 3-(4-Formylaminobutyryl)pyridine

Database IDs

• CAS Number: 887355-56-8
• PubChem SID: 162263494
• PubChem CID: 3684366

CALCULATED PROPERTIES

• Acid pKa: 15.205522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3229345
• LogD (pH = 7.4): -0.31518698
• Log P: -0.3150871
• Molar Refractivity: 52.0713 cm^3
• Polarizability: 19.913445 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 89-91°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere