2-(2-chloropyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 308243
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: N1(C(=O)c2c(nccc2)Cl)C2CC(C1)CC2
• Canonical SMILES: O=C(c1cccnc1Cl)N1CC2CC1CC2
• InChI: InChI=1S/C12H13ClN2O/c13-11-10(2-1-5-14-11)12(16)15-7-8-3-4-9(15)6-8/h1-2,5,8-9H,3-4,6-7H2
• InChIKey: JUHZQALPQSXQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-(2-chloropyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-[(2-chloro-3-pyridinyl)carbonyl]-2-azabicyclo[2.2.1]heptane

Database IDs

• CAS Number: 1082766-10-6
• MDL Number: MFCD11505286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6793596
• LogD (pH = 7.4): 1.6793607
• Log P: 1.6793609
• Molar Refractivity: 63.1912 cm^3
• Polarizability: 23.830114 Å^3
• Polar Surface Area: 33.2 Å^2