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

• ChemBase ID: 45598
• Molecular Formular: C13H18Cl2N2O2
• Molecular Mass: 305.20022
• Monoisotopic Mass: 304.07453319
• SMILES: c1(C(=O)OCCC2CCNCC2)cc(ccn1)Cl.Cl
• Canonical SMILES: O=C(c1nccc(c1)Cl)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C13H17ClN2O2.ClH/c14-11-3-7-16-12(9-11)13(17)18-8-4-10-1-5-15-6-2-10;/h3,7,9-10,15H,1-2,4-6,8H2;1H
• InChIKey: SDQLTTJPYTYWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559658
• PubChem SID: 162050361
• PubChem CID: 53408765

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.211685
• LogD (pH = 7.4): -0.7552768
• Log P: 2.0199192
• Molar Refractivity: 70.0116 cm^3
• Polarizability: 27.599789 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false