2-(piperidin-2-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase ID: 45600
• Molecular Formular: C13H18Cl2N2O2
• Molecular Mass: 305.20022
• Monoisotopic Mass: 304.07453319
• SMILES: c1(C(=O)OCCC2NCCCC2)cc(ccn1)Cl.Cl
• Canonical SMILES: Clc1ccnc(c1)C(=O)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H17ClN2O2.ClH/c14-10-4-7-16-12(9-10)13(17)18-8-5-11-3-1-2-6-15-11;/h4,7,9,11,15H,1-3,5-6,8H2;1H
• InChIKey: QVQOXNSWUZWYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-2-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-2-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride
• Synonyms: 2-(2-Piperidinyl)ethyl 4-chloro-2-pyridinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559660
• PubChem SID: 162050363
• PubChem CID: 53408712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0769279
• LogD (pH = 7.4): -0.61941504
• Log P: 2.154635
• Molar Refractivity: 69.7612 cm^3
• Polarizability: 27.599789 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false