4-chloro-N,N-diethylpyridine-2-carboxamide

• ChemBase ID: 245351
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C(=O)(c1cc(ccn1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nccc(c1)Cl)CC
• InChI: InChI=1S/C10H13ClN2O/c1-3-13(4-2)10(14)9-7-8(11)5-6-12-9/h5-7H,3-4H2,1-2H3
• InChIKey: RXQILWMQVLDJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethylpyridine-2-carboxamide
• IUPAC Traditional name: 4-chloro-N,N-diethylpyridine-2-carboxamide
• Synonyms: 4-chloro-N,N-diethylpyridine-2-carboxamide

Database IDs

• CAS Number: 851903-41-8
• MDL Number: MFCD06655288
• PubChem SID: 164301261
• PubChem CID: 2531799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7570752
• LogD (pH = 7.4): 1.7570767
• Log P: 1.7570767
• Molar Refractivity: 56.7029 cm^3
• Polarizability: 21.53034 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%