benzyl 4-formylpiperidine-1-carboxylate

• ChemBase ID: 67300
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(CCC(CC1)C=O)C(=O)OCc1ccccc1
• Canonical SMILES: O=CC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
• InChIKey: ZJQMLJFHCKTCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-formylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-formylpiperidine-1-carboxylate
• Synonyms: Benzyl 4-formyltetrahydro-1(2H)-pyridinecarboxylate; Piperidine-4-carboxaldehyde, N-CBZ protected; benzyl 4-formyltetrahydro-1(2H)-pyridinecarboxylate; 4-Formyl-piperidine-1-carboxylic acid benzyl ester; N-Cbz-piperidine-4-carbaldehyde

Database IDs

• CAS Number: 138163-08-3
• MDL Number: MFCD01317806
• PubChem SID: 162033036
• PubChem CID: 2776272

CALCULATED PROPERTIES

• Acid pKa: 16.896156
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6753224
• LogD (pH = 7.4): 1.6753224
• Log P: 1.6753224
• Molar Refractivity: 67.952 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: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%; 98%