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317336-73-5 molecular structure
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tert-butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate

ChemBase ID: 293596
Molecular Formular: C11H19NO2
Molecular Mass: 197.27406
Monoisotopic Mass: 197.14157885
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCC=CCC1
Canonical SMILES:
O=C(N1CCC=CCC1)OC(C)(C)C
InChI:
InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-5H,6-9H2,1-3H3
InChIKey:
XUNAYZIHVQJKGX-UHFFFAOYSA-N

Cite this record

CBID:293596 http://www.chembase.cn/molecule-293596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
IUPAC Traditional name
tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate
Synonyms
(Z)-tert-Butyl 2,3,6,7-tetrahydroazepine-1-carboxylate
CAS Number
317336-73-5
MDL Number
MFCD10688298
PubChem SID
180679127
PubChem CID
12969195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33183 Please log in.
Data Source Data ID
PubChem 12969195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0233278  LogD (pH = 7.4) 2.0233278 
Log P 2.0233278  Molar Refractivity 57.5481 cm3
Polarizability 21.92043 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
85% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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