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90434-64-3 molecular structure
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1,4-bis(aziridin-1-yl)butane-2,3-dione

ChemBase ID: 162167
Molecular Formular: C8H12N2O2
Molecular Mass: 168.19308
Monoisotopic Mass: 168.08987763
SMILES and InChIs

SMILES:
C(=O)(C(=O)CN1CC1)CN1CC1
Canonical SMILES:
O=C(C(=O)CN1CC1)CN1CC1
InChI:
InChI=1S/C8H12N2O2/c11-7(5-9-1-2-9)8(12)6-10-3-4-10/h1-6H2
InChIKey:
MBDPCQCAKDHMRJ-UHFFFAOYSA-N

Cite this record

CBID:162167 http://www.chembase.cn/molecule-162167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(aziridin-1-yl)butane-2,3-dione
IUPAC Traditional name
1,4-bis(aziridin-1-yl)butane-2,3-dione
Synonyms
1,4-Bis(1-aziridinyl)-2,3-butanedione Dihydrobromide
CAS Number
90434-64-3
PubChem SID
162256302
PubChem CID
45088981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B407500 external link Add to cart
PubChem 45088981 external link
Data Source Data ID Price
TRC
B407500 external link Add to cart Please log in.
Data Source Data ID
PubChem 45088981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.904503  H Acceptors
H Donor LogD (pH = 5.5) -0.16904074 
LogD (pH = 7.4) -0.16461016  Log P -0.16455343 
Molar Refractivity 44.4608 cm3 Polarizability 17.230938 Å3
Polar Surface Area 40.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B407500 external link
Used for synthesis of some 2,3-butanedione derivatives as potential amebicides.

REFERENCES

REFERENCES

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  • • Iyer, R.N., et al.: Annals Biochem. Exper. Med., Suppl. 20, 511 (1960)
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PATENTS

PATENTS

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INTERNET

INTERNET

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