benzyl 3-(carbonochloridoyl)piperidine-1-carboxylate

• ChemBase ID: 80760
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: N1(C(=O)OCc2ccccc2)CC(C(=O)Cl)CCC1
• Canonical SMILES: ClC(=O)C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16ClNO3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
• InChIKey: WVIBCUKTQAQPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(carbonochloridoyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(carbonochloridoyl)piperidine-1-carboxylate
• Synonyms: benzyl 3-(chlorocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate; Benzyl 3-(chlorocarbonyl)piperidine-1-carboxylate 97%

Database IDs

• CAS Number: 216502-94-2
• MDL Number: MFCD03407318
• PubChem SID: 162067880
• PubChem CID: 2776575

CALCULATED PROPERTIES

• Acid pKa: 19.574404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5231757
• LogD (pH = 7.4): 2.5231757
• Log P: 2.5231757
• Molar Refractivity: 72.5819 cm^3
• Polarizability: 28.201105 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%