benzyl 3-formylpyrrolidine-1-carboxylate

• ChemBase ID: 296560
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1ccc(cc1)COC(=O)N1CCC(C1)C=O
• Canonical SMILES: O=CC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-9-12-6-7-14(8-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2
• InChIKey: GDPSCBPOCONUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-formylpyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-formylpyrrolidine-1-carboxylate
• Synonyms: 1-Cbz-pyrrolidine-3-carboxaldehyde; Z-3-Formylpyrrolidine; 1-Benzyloxycarbonylpyrrolidine-3-carboxaldehyde; 3-Formyl-pyrrolidine-1-carboxylic acid benzyl ester; 1-苄氧基羰基吡咯烷-3-甲醛

Database IDs

• CAS Number: 276872-86-7
• MDL Number: MFCD05861538
• PubChem SID: 180682091
• PubChem CID: 4620242

CALCULATED PROPERTIES

• Acid pKa: 16.242937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3866613
• LogD (pH = 7.4): 1.3866613
• Log P: 1.3866613
• Molar Refractivity: 63.197 cm^3
• Polarizability: 24.470201 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%