6-{8-azabicyclo[3.2.1]octan-3-ylmethyl}pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 62124
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: c1(C(=O)O)cnc(CC2CC3NC(C2)CC3)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(nc1)CC1CC2CCC(C1)N2.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c17-14(18)10-1-2-11(15-8-10)5-9-6-12-3-4-13(7-9)16-12;/h1-2,8-9,12-13,16H,3-7H2,(H,17,18);1H
• InChIKey: CWAXROLAXKTOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-azabicyclo[3.2.1]octan-3-ylmethyl}pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-{8-azabicyclo[3.2.1]octan-3-ylmethyl}pyridine-3-carboxylic acid hydrochloride
• Synonyms: 6-(8-Aza-bicyclo[3.2.1]oct-3-ylmethyl)-nicotinic acid hydrochloride

Database IDs

• MDL Number: MFCD21605793
• PubChem SID: 162027863
• PubChem CID: 71298548

CALCULATED PROPERTIES

• Acid pKa: 1.9620683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4294858
• LogD (pH = 7.4): -1.1156598
• Log P: -1.1111826
• Molar Refractivity: 67.6369 cm^3
• Polarizability: 26.48366 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false