benzyl 3-formylpiperidine-1-carboxylate

• ChemBase ID: 75113
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)OCc2ccccc2)CC(C=O)CCC1
• Canonical SMILES: O=CC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2
• InChIKey: QKGTVOXHDCVOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-formylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-formylpiperidine-1-carboxylate
• Synonyms: Benzyl 3-formylpiperidine-1-carboxylate; Piperidine-3-carboxaldehyde, N-CBZ protected 97%; BENZYL 3-FORMYLPIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 201478-72-0
• MDL Number: MFCD02179022
• PubChem SID: 162040031
• PubChem CID: 9899653

CALCULATED PROPERTIES

• Acid pKa: 16.995506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8312299
• LogD (pH = 7.4): 1.8312299
• Log P: 1.8312299
• Molar Refractivity: 67.798 cm^3
• Polarizability: 26.307358 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%