tert-butyl 3-cyanoazetidine-1-carboxylate

• ChemBase ID: 64374
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C1C(CN1C(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#CC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,5-6H2,1-3H3
• InChIKey: WEFREESWPHICPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyanoazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyanoazetidine-1-carboxylate
• Synonyms: tert-Butyl 3-cyanoazetidine-1-carboxylate; tert-Butyl 3-cyanoazetane-1-carboxylate; 3-Cyanoazetidine, N-BOC protected; 3-Cyanoazetane, N-BOC protected; Azetidine-3-carbonitrile, N-BOC protected; 1-Boc-3-Cyanoazetidine; tert-butyl 3-cyanoazetidine-1-carboxylate; 1-(N-Boc)-3-cyanoazetidine; 1-Boc-azetidine-3-carbonitrile; 1-Boc-3-cyanoazetidine; 1-Boc-3-氰吖丁啶

Database IDs

• CAS Number: 142253-54-1
• MDL Number: MFCD06796640
• PubChem SID: 162030113
• PubChem CID: 10631283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6440517
• LogD (pH = 7.4): 0.6440517
• Log P: 0.6440517
• Molar Refractivity: 47.5397 cm^3
• Polarizability: 18.365263 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C
• Hydrophobicity(logP): 1.514

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%