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

• ChemBase ID: 239139
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: c1(C(=O)NCCCN(C)C)c(nccc1)Cl
• Canonical SMILES: CN(CCCNC(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C11H16ClN3O/c1-15(2)8-4-7-14-11(16)9-5-3-6-13-10(9)12/h3,5-6H,4,7-8H2,1-2H3,(H,14,16)
• InChIKey: ZZGIOUHJZRAVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03396424
• PubChem SID: 164295049
• PubChem CID: 2529557

CALCULATED PROPERTIES

• Acid pKa: 12.624153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5911322
• LogD (pH = 7.4): -1.1599234
• Log P: 0.73271585
• Molar Refractivity: 66.6268 cm^3
• Polarizability: 24.961927 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%