tert-butyl 1,2-diazepane-1-carboxylate

• ChemBase ID: 43219
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(N1NCCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCCN1)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11-12/h11H,4-8H2,1-3H3
• InChIKey: GDPUYKCOMIFDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,2-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,2-diazepane-1-carboxylate
• Synonyms: tert-Butyl 1,2-diazepane-1-carboxylate

Database IDs

• CAS Number: 443295-32-7
• MDL Number: MFCD09607901
• PubChem SID: 162047982
• PubChem CID: 24213788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6102979
• LogD (pH = 7.4): 1.6437613
• Log P: 1.644205
• Molar Refractivity: 65.7454 cm^3
• Polarizability: 21.756058 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%