N-(adamantan-1-yl)-2-chloropyridine-3-carboxamide

• ChemBase ID: 13618
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: C12CC3CC(C1)(CC(C2)C3)NC(=O)c1c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H19ClN2O/c17-14-13(2-1-3-18-14)15(20)19-16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12H,4-9H2,(H,19,20)
• InChIKey: ZFKQOEFQHFJRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-chloropyridine-3-carboxamide
• Synonyms: N-Adamantan-1-yl-2-chloro-nicotinamide

Database IDs

• MDL Number: MFCD03072922
• PubChem SID: 160976925
• PubChem CID: 3154711

CALCULATED PROPERTIES

• Acid pKa: 12.8654175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7455163
• LogD (pH = 7.4): 2.7455168
• Log P: 2.745518
• Molar Refractivity: 79.3591 cm^3
• Polarizability: 30.450846 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false