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1121-79-5 molecular structure
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3-chloro-6-methylpyridazine

ChemBase ID: 57365
Molecular Formular: C5H5ClN2
Molecular Mass: 128.5596
Monoisotopic Mass: 128.01412585
SMILES and InChIs

SMILES:
c1c(nnc(c1)Cl)C
Canonical SMILES:
Cc1ccc(nn1)Cl
InChI:
InChI=1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3
InChIKey:
PRORLQAJNJMGAR-UHFFFAOYSA-N

Cite this record

CBID:57365 http://www.chembase.cn/molecule-57365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-6-methylpyridazine
IUPAC Traditional name
3-chloro-6-methylpyridazine
Synonyms
6-Chloro-3-methylpyridazine
NSC 18704
3-Chloro-6-methyl-1,2-diazine
3-Chloro-6-methylpyridazine
3-Chloro-6-methylpyridazine
3-氯-6-甲基哒嗪
CAS Number
1121-79-5
EC Number
000-000-0
MDL Number
MFCD00052905
Beilstein Number
108655
PubChem SID
24882876
162062128
PubChem CID
227254

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7313397  LogD (pH = 7.4) 0.73139477 
Log P 0.7313955  Molar Refractivity 34.222 cm3
Polarizability 12.283372 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-59°C expand Show data source
56 - 58°C expand Show data source
58-62 °C expand Show data source
58-62°C expand Show data source
Partition Coefficient
2.168 expand Show data source
Hydrophobicity(logP)
0.629 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-38-41-43 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 637637 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - C365550 external link
3-Chloro-6-methylpyridazine is used for preparation of heterocyclic compounds as integrase inhibiting antiviral agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Betail, G., et al.: Ann. Pharm. Fr., 36, 317 (1978)
  • • Elben, U., et al.: J. Chem. Res., 316 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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