6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid dihydrochloride

• ChemBase ID: 55145
• Molecular Formular: C11H16Cl2N2O2
• Molecular Mass: 279.16294
• Monoisotopic Mass: 278.05888312
• SMILES: c1c(nc(cc1)C(=O)O)CN1CCCC1.Cl.Cl
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C11H14N2O2.2ClH/c14-11(15)10-5-3-4-9(12-10)8-13-6-1-2-7-13;;/h3-5H,1-2,6-8H2,(H,14,15);2*1H
• InChIKey: MIKCOVFTDFLWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid dihydrochloride
• Synonyms: 6-(Pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD13248661
• PubChem SID: 162059908
• PubChem CID: 56773487

CALCULATED PROPERTIES

• Acid pKa: 3.2589555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4867933
• LogD (pH = 7.4): -1.6303082
• Log P: -1.4897078
• Molar Refractivity: 56.3468 cm^3
• Polarizability: 21.77154 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false