2-chloro-N,N-diethylpyridine-3-carboxamide

• ChemBase ID: 48531
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(C(=O)N(CC)CC)c(nccc1)Cl
• Canonical SMILES: CCN(C(=O)c1cccnc1Cl)CC
• InChI: InChI=1S/C10H13ClN2O/c1-3-13(4-2)10(14)8-6-5-7-12-9(8)11/h5-7H,3-4H2,1-2H3
• InChIKey: UEKCGMIHMFNDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-diethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N,N-diethylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N,N-diethylnicotinamide

Database IDs

• CAS Number: 38029-99-1
• MDL Number: MFCD03383605
• PubChem SID: 162053294
• PubChem CID: 4465944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5914023
• LogD (pH = 7.4): 1.5914036
• Log P: 1.5914036
• Molar Refractivity: 58.1362 cm^3
• Polarizability: 21.598215 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false