2-chloro-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide

• ChemBase ID: 49588
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: c1(C(=O)NCCN(C)C)c(nccc1)Cl
• Canonical SMILES: CN(CCNC(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C10H14ClN3O/c1-14(2)7-6-13-10(15)8-4-3-5-12-9(8)11/h3-5H,6-7H2,1-2H3,(H,13,15)
• InChIKey: RDUGELQMQXAIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-[2-(dimethylamino)ethyl]nicotinamide

Database IDs

• MDL Number: MFCD09803546
• PubChem SID: 162054351
• PubChem CID: 20120993

CALCULATED PROPERTIES

• Acid pKa: 12.6069975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2150223
• LogD (pH = 7.4): -0.4664468
• Log P: 0.67275614
• Molar Refractivity: 61.7614 cm^3
• Polarizability: 23.127789 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false