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86499-69-6 molecular structure
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tert-butyl N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate

ChemBase ID: 71440
Molecular Formular: C15H20N2O3
Molecular Mass: 276.3309
Monoisotopic Mass: 276.14739251
SMILES and InChIs

SMILES:
N1C(=O)C(NC(=O)OC(C)(C)C)CCc2c1cccc2
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCc2c(NC1=O)cccc2
InChI:
InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-12-9-8-10-6-4-5-7-11(10)16-13(12)18/h4-7,12H,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKey:
KMQMLZIXVMSMOI-UHFFFAOYSA-N

Cite this record

CBID:71440 http://www.chembase.cn/molecule-71440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
Synonyms
tert-Butyl N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate
CAS Number
86499-69-6
MDL Number
MFCD19441845
PubChem SID
162037030
PubChem CID
13243501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13243501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.953443  H Acceptors
H Donor LogD (pH = 5.5) 2.4753373 
LogD (pH = 7.4) 2.475336  Log P 2.4753373 
Molar Refractivity 76.8096 cm3 Polarizability 29.2809 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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