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154972-37-9 molecular structure
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tert-butyl 1,2-diazinane-1-carboxylate

ChemBase ID: 43059
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
C(=O)(N1NCCCC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCCN1)OC(C)(C)C
InChI:
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10-11/h10H,4-7H2,1-3H3
InChIKey:
BPIRWUNWELABQK-UHFFFAOYSA-N

Cite this record

CBID:43059 http://www.chembase.cn/molecule-43059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,2-diazinane-1-carboxylate
IUPAC Traditional name
tert-butyl 1,2-diazinane-1-carboxylate
Synonyms
tert-Butyl tetrahydro-1(2H)-pyridazinecarboxylate
CAS Number
154972-37-9
MDL Number
MFCD09152721
PubChem SID
162047822
PubChem CID
21186042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21186042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1825193  LogD (pH = 7.4) 1.1994166 
Log P 1.1996363  Molar Refractivity 61.1444 cm3
Polarizability 19.920057 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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