tert-butyl 3-aminoazepane-1-carboxylate

• ChemBase ID: 159729
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1CC(N)CCCC1)OC(C)(C)C
• Canonical SMILES: NC1CCCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h9H,4-8,12H2,1-3H3
• InChIKey: WXWILWLHHQGUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-aminoazepane-1-carboxylate
• Synonyms: 3-Aminohexahydro-1H-azepine-1-carboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 3-Aminohexahydro-1H-azepine-1-carboxylate; tert-Butyl 3-Aminoazepane-1-carboxylate; 3-Aminoazepane-1-carboxylic Acid tert-Butyl Ester; 3-Amino-azepane-1-carboxylic acid tert-butyl ester; 1-Boc-3-Aminoazepane; tert-butyl 3-aminoazepane-1-carboxylate

Database IDs

• CAS Number: 196613-57-7; 609789-17-5
• MDL Number: MFCD06738754
• PubChem SID: 162253864
• PubChem CID: 23068067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7758399
• LogD (pH = 7.4): -0.7735616
• Log P: 1.203464
• Molar Refractivity: 59.4505 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.243

Product Information

• Purity: 95%; 95+%; 96%; 98%

DETAILS

Toronto Research Chemicals - A583795

3-Aminoazepane-1-carboxylic Acid tert-Butyl Ester is used in the preparation of ureidothiophenes, as CHK1 kinase inhibitors for treating neoplasm.

REFERENCES

• Hardy, J., et al.: Science, 256, 184 (1992)
• Nguyen, J., et al.: Curr. Pharm. Des., 12, 4295 (1992)
• Scheff, S.W., et al.: Neurobiol. Aging, 27 1372 (1992)