piperidin-4-yl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase ID: 45594
• Molecular Formular: C11H14Cl2N2O2
• Molecular Mass: 277.14706
• Monoisotopic Mass: 276.04323306
• SMILES: C(=O)(c1cc(ccn1)Cl)OC1CCNCC1.Cl
• Canonical SMILES: O=C(c1nccc(c1)Cl)OC1CCNCC1.Cl
• InChI: InChI=1S/C11H13ClN2O2.ClH/c12-8-1-6-14-10(7-8)11(15)16-9-2-4-13-5-3-9;/h1,6-7,9,13H,2-5H2;1H
• InChIKey: VYZHTNVUFKWJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559654
• PubChem SID: 162050357
• PubChem CID: 56829438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0271628
• LogD (pH = 7.4): -1.3374207
• Log P: 1.1927035
• Molar Refractivity: 60.5156 cm^3
• Polarizability: 23.934002 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