benzyl 4-(carbonochloridoyl)piperidine-1-carboxylate

• ChemBase ID: 80541
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: N1(CCC(CC1)C(=O)Cl)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C14H16ClNO3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: KUBUQFFBRSHOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(carbonochloridoyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(carbonochloridoyl)piperidine-1-carboxylate
• Synonyms: Benzyl 4-(chlorocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate; Piperidine-4-carbonyl chloride, N-CBZ protected; benzyl 4-(chlorocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 10314-99-5
• MDL Number: MFCD02677707
• PubChem SID: 162067661
• PubChem CID: 2776270

CALCULATED PROPERTIES

• Acid pKa: 19.470507
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3672683
• LogD (pH = 7.4): 2.3672683
• Log P: 2.3672683
• Molar Refractivity: 72.7359 cm^3
• Polarizability: 28.201 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: 95%