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96441-91-7 molecular structure
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1-chloro-5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine hydrochloride

ChemBase ID: 253167
Molecular Formular: C9H11Cl2N3
Molecular Mass: 232.10974
Monoisotopic Mass: 231.03300273
SMILES and InChIs

SMILES:
c12c(c(n(c1C)C)C)cnnc2Cl.Cl
Canonical SMILES:
Cn1c(C)c2c(c1C)c(Cl)nnc2.Cl
InChI:
InChI=1S/C9H10ClN3.ClH/c1-5-7-4-11-12-9(10)8(7)6(2)13(5)3;/h4H,1-3H3;1H
InChIKey:
SSJAZRJBDZCETI-UHFFFAOYSA-N

Cite this record

CBID:253167 http://www.chembase.cn/molecule-253167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine hydrochloride
IUPAC Traditional name
1-chloro-5,6,7-trimethylpyrrolo[3,4-d]pyridazine hydrochloride
Synonyms
1-chloro-5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine hydrochloride
CAS Number
96441-91-7
MDL Number
MFCD09054655
PubChem SID
164309077
PubChem CID
13257546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26626 external link Add to cart Please log in.
Data Source Data ID
PubChem 13257546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2921767  LogD (pH = 7.4) 1.2921847 
Log P 1.2921848  Molar Refractivity 56.0356 cm3
Polarizability 21.003754 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.591 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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