Home > Compound List > Compound details
90817-87-1 molecular structure
click picture or here to close

5,6,7-trimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one

ChemBase ID: 252833
Molecular Formular: C9H11N3O
Molecular Mass: 177.20314
Monoisotopic Mass: 177.09021199
SMILES and InChIs

SMILES:
c12c(c(n(c1C)C)C)cn[nH]c2=O
Canonical SMILES:
Cn1c(C)c2c(c1C)c(=O)[nH]nc2
InChI:
InChI=1S/C9H11N3O/c1-5-7-4-10-11-9(13)8(7)6(2)12(5)3/h4H,1-3H3,(H,11,13)
InChIKey:
YHMCEAGPNVSJHN-UHFFFAOYSA-N

Cite this record

CBID:252833 http://www.chembase.cn/molecule-252833.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7-trimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one
IUPAC Traditional name
5,6,7-trimethyl-2H-pyrrolo[3,4-d]pyridazin-1-one
Synonyms
5,6,7-trimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one
CAS Number
90817-87-1
MDL Number
MFCD08691171
PubChem SID
164308743
PubChem CID
13257548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25998 external link Add to cart Please log in.
Data Source Data ID
PubChem 13257548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.525455  H Acceptors
H Donor LogD (pH = 5.5) 0.6925686 
LogD (pH = 7.4) 0.6925429  Log P 0.69257176 
Molar Refractivity 52.1324 cm3 Polarizability 18.014015 Å3
Polar Surface Area 46.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.881 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle