pyrrolidin-3-yl pyridine-4-carboxylate hydrochloride

• ChemBase ID: 45582
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(OC1CCNC1)c1ccncc1.Cl
• Canonical SMILES: O=C(c1ccncc1)OC1CNCC1.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c13-10(8-1-4-11-5-2-8)14-9-3-6-12-7-9;/h1-2,4-5,9,12H,3,6-7H2;1H
• InChIKey: AZCZYYYGRGACFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-yl pyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-yl pyridine-4-carboxylate hydrochloride
• Synonyms: 3-Pyrrolidinyl isonicotinate hydrochloride

Database IDs

• MDL Number: MFCD13559649
• PubChem SID: 162050345
• PubChem CID: 53409827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8837829
• LogD (pH = 7.4): -2.248577
• Log P: 0.3428488
• Molar Refractivity: 51.2174 cm^3
• Polarizability: 20.181301 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false