tert-butyl 3-formylazetidine-1-carboxylate

• ChemBase ID: 77696
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)C=O
• Canonical SMILES: O=CC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h6-7H,4-5H2,1-3H3
• InChIKey: JVQOZRRUGOADSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formylazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formylazetidine-1-carboxylate
• Synonyms: tert-Butyl 3-formylazetidine-1-carboxylate; Azetidine-3-carboxaldehyde, N-BOC protected; tert-butyl 3-formylazetidine-1-carboxylate; 1-Boc-azetidine-3-carboxaldehyde; 1-Boc-3-ForMylazetidine; 1-Boc-氮杂环丁二烯-3-甲醛

Database IDs

• CAS Number: 177947-96-5
• MDL Number: MFCD06656142
• PubChem SID: 162042568
• PubChem CID: 10726182

CALCULATED PROPERTIES

• Acid pKa: 15.591025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.42748657
• LogD (pH = 7.4): 0.42748657
• Log P: 0.42748657
• Molar Refractivity: 47.635 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-82°C/2mm; 77-82°C/2mm
• Hydrophobicity(logP): 1.606

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%; 97%