tert-butyl 3-formylpiperidine-1-carboxylate

• ChemBase ID: 63982
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)OC(C)(C)C)CCCC(C=O)C1
• Canonical SMILES: O=CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h8-9H,4-7H2,1-3H3
• InChIKey: CTVHINDANRPFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-formylpiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-formylpiperidine; Piperidine-3-carboxaldehyde, N-BOC protected; tert-butyl 3-formylpiperidine-1-carboxylate; 3-Formyl-N-(tert-butoxycarbonyl)piperidine; 1-BOC-3-PIPERIDINECARBOXALDEHYDE; 1-Boc-3-formylpiperidine; 1-Boc-piperidine-3-carboxaldehyde; 1-Boc-哌啶-3-甲醛

Database IDs

• CAS Number: 118156-93-7
• MDL Number: MFCD02179020
• PubChem SID: 162029721
• PubChem CID: 9964448

CALCULATED PROPERTIES

• Acid pKa: 16.995504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1607164
• LogD (pH = 7.4): 1.1607164
• Log P: 1.1607164
• Molar Refractivity: 56.991 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.023

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%; 98%