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196613-57-7 molecular structure
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tert-butyl 3-aminoazepane-1-carboxylate

ChemBase ID: 159729
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

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

Cite this record

CBID:159729 http://www.chembase.cn/molecule-159729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
tert-butyl 3-aminoazepane-1-carboxylate
3-Amino-azepane-1-carboxylic acid tert-butyl ester
1-Boc-3-Aminoazepane
CAS Number
196613-57-7
609789-17-5
MDL Number
MFCD06738754
PubChem SID
162253864
PubChem CID
23068067

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7758399  LogD (pH = 7.4) -0.7735616 
Log P 1.203464  Molar Refractivity 59.4505 cm3
Polarizability 23.692034 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.243 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A583795 external link
3-Aminoazepane-1-carboxylic Acid tert-Butyl Ester is used in the preparation of ureidothiophenes, as CHK1 kinase inhibitors for treating neoplasm.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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