3-(carbonochloridoyl)piperidine-1-carboxylate

• ChemBase ID: 797642
• Molecular Formular: C7H9ClNO3-
• Molecular Mass: 190.60426
• Monoisotopic Mass: 190.02709583
• SMILES: C1CCN(CC1C(=O)Cl)C(=O)[O-]
• Canonical SMILES: ClC(=O)C1CCCN(C1)C(=O)[O-]
• InChI: InChI=1S/C7H10ClNO3/c8-6(10)5-2-1-3-9(4-5)7(11)12/h5H,1-4H2,(H,11,12)/p-1
• InChIKey: PHQGLSUKWBVDRC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbonochloridoyl)piperidine-1-carboxylate
• IUPAC Traditional name: 3-(carbonochloridoyl)piperidine-1-carboxylate
• Synonyms: 3-(chlorocarbonyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 216502-94-2

CALCULATED PROPERTIES

• Acid pKa: 3.4729173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3648875
• LogD (pH = 7.4): -2.7304895
• Log P: 0.6528086
• Molar Refractivity: 54.0373 cm^3
• Polarizability: 16.561754 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%