tert-butyl (3S)-3-aminoazepane-1-carboxylate

• ChemBase ID: 159802
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(C[C@H](CCCC1)N)C(=O)OC(C)(C)C
• Canonical SMILES: N[C@H]1CCCCN(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/t9-/m0/s1
• InChIKey: WXWILWLHHQGUCX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-aminoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-aminoazepane-1-carboxylate
• Synonyms: (S)-tert-Butyl 3-aminoazepane-1-carboxylate; (3S)-3-Aminohexahydro-1H-azepine-1-carboxylic Acid 1,1-Dimethylethyl Ester; (S)-tert-Butyl-3-aminoazepane-1-carboxylate; tert-Butyl (3S)-3-Aminoazepane-1-carboxylate; (3S)-3-Aminoazepane-1-carboxylic Acid tert-Butyl Ester

Database IDs

• CAS Number: 625471-04-7
• MDL Number: MFCD11041390
• PubChem SID: 162253937
• PubChem CID: 34178419

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

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A583805

(3S)-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)