piperidin-4-ylmethyl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase ID: 45597
• Molecular Formular: C12H16Cl2N2O2
• Molecular Mass: 291.17364
• Monoisotopic Mass: 290.05888312
• SMILES: C(=O)(c1cc(ccn1)Cl)OCC1CCNCC1.Cl
• Canonical SMILES: O=C(c1nccc(c1)Cl)OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H15ClN2O2.ClH/c13-10-3-6-15-11(7-10)12(16)17-8-9-1-4-14-5-2-9;/h3,6-7,9,14H,1-2,4-5,8H2;1H
• InChIKey: LEGMDKIURZWHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl 4-chloropyridine-2-carboxylate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl 4-chloropyridine-2-carboxylate hydrochloride
• Synonyms: 4-Piperidinylmethyl 4-chloro-2-pyridinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559657
• PubChem SID: 162050360
• PubChem CID: 53410150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.578135
• LogD (pH = 7.4): -1.1173452
• Log P: 1.6533043
• Molar Refractivity: 65.3336 cm^3
• Polarizability: 25.76606 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