pyrrolidin-3-ylmethyl pyridine-4-carboxylate hydrochloride

• ChemBase ID: 45581
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(OCC1CNCC1)c1ccncc1.Cl
• Canonical SMILES: O=C(c1ccncc1)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(10-2-5-12-6-3-10)15-8-9-1-4-13-7-9;/h2-3,5-6,9,13H,1,4,7-8H2;1H
• InChIKey: LRNXEOYGJWWCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl pyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl pyridine-4-carboxylate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl isonicotinate hydrochloride

Database IDs

• MDL Number: MFCD13559648
• PubChem SID: 162050344
• PubChem CID: 53409845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.783383
• LogD (pH = 7.4): -2.6733172
• Log P: 0.46039736
• Molar Refractivity: 56.201 cm^3
• Polarizability: 22.018927 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false