tert-butyl 2-cyanoazepane-1-carboxylate

• ChemBase ID: 248532
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: C(=O)(N1C(C#N)CCCCC1)OC(C)(C)C
• Canonical SMILES: N#CC1CCCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-6-4-5-7-10(14)9-13/h10H,4-8H2,1-3H3
• InChIKey: GYWDFCQVQPLIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyanoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-cyanoazepane-1-carboxylate
• Synonyms: tert-butyl 2-cyanoazepane-1-carboxylate

Database IDs

• PubChem SID: 164304442
• PubChem CID: 11401844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.133138
• LogD (pH = 7.4): 2.133138
• Log P: 2.133138
• Molar Refractivity: 61.2407 cm^3
• Polarizability: 23.862705 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%