pyrrolidin-3-ylmethyl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase ID: 45601
• Molecular Formular: C11H14Cl2N2O2
• Molecular Mass: 277.14706
• Monoisotopic Mass: 276.04323306
• SMILES: C(=O)(c1cc(ccn1)Cl)OCC1CNCC1.Cl
• Canonical SMILES: Clc1ccnc(c1)C(=O)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H13ClN2O2.ClH/c12-9-2-4-14-10(5-9)11(15)16-7-8-1-3-13-6-8;/h2,4-5,8,13H,1,3,6-7H2;1H
• InChIKey: JXRQUOPRJYKYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl 4-chloropyridine-2-carboxylate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl 4-chloropyridine-2-carboxylate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl 4-chloro-2-pyridinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559661
• PubChem SID: 162050364
• PubChem CID: 53409839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9902009
• LogD (pH = 7.4): -1.8833805
• Log P: 1.2502923
• Molar Refractivity: 60.6338 cm^3
• Polarizability: 23.934025 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