tert-butyl 4-aminoazepane-1-carboxylate

• ChemBase ID: 29863
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1CCN(CCC1N)C(=O)OC(C)(C)C
• Canonical SMILES: NC1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h9H,4-8,12H2,1-3H3
• InChIKey: YCOKHOLOSGJEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-aminoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-aminoazepane-1-carboxylate
• Synonyms: tert-Butyl 4-aminoazepane-1-carboxylate

Database IDs

• CAS Number: 196613-57-7
• MDL Number: MFCD07371372
• PubChem SID: 160993170
• PubChem CID: 18946151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2001925
• LogD (pH = 7.4): -1.6568462
• Log P: 0.81885505
• Molar Refractivity: 59.7149 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%