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13480-40-5 molecular structure
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5H,6H,7H,8H-pyrazino[2,3-d]pyridazine-5,8-dione

ChemBase ID: 252673
Molecular Formular: C6H4N4O2
Molecular Mass: 164.12156
Monoisotopic Mass: 164.03342539
SMILES and InChIs

SMILES:
c12c(c(=O)[nH][nH]c1=O)nccn2
Canonical SMILES:
O=c1[nH][nH]c(=O)c2c1nccn2
InChI:
InChI=1S/C6H4N4O2/c11-5-3-4(6(12)10-9-5)8-2-1-7-3/h1-2H,(H,9,11)(H,10,12)
InChIKey:
MODLYLCAANSASD-UHFFFAOYSA-N

Cite this record

CBID:252673 http://www.chembase.cn/molecule-252673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H,8H-pyrazino[2,3-d]pyridazine-5,8-dione
IUPAC Traditional name
6H,7H-pyrazino[2,3-d]pyridazine-5,8-dione
Synonyms
6,7-dihydropyrazino[2,3-d]pyridazine-5,8-dione
CAS Number
13480-40-5
MDL Number
MFCD03701407
PubChem SID
164308583
PubChem CID
819789

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25714 external link Add to cart Please log in.
Data Source Data ID
PubChem 819789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.668023  H Acceptors
H Donor LogD (pH = 5.5) -1.5483049 
LogD (pH = 7.4) -1.5503484  Log P -1.5482788 
Molar Refractivity 37.557 cm3 Polarizability 13.701989 Å3
Polar Surface Area 83.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.696 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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