3-chloro-6-methylpyridazine

• ChemBase ID: 57365
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1121-79-5
• EC Number: 000-000-0
• MDL Number: MFCD00052905
• Beilstein Number: 108655
• PubChem SID: 162062128; 24882876
• PubChem CID: 227254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7313397
• LogD (pH = 7.4): 0.73139477
• Log P: 0.7313955
• Molar Refractivity: 34.222 cm^3
• Polarizability: 12.283372 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 56 - 58°C; 58-62 °C; 58-62°C
• Partition Coefficient: 2.168
• Hydrophobicity(logP): 0.629

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41-43; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClN2

DETAILS

Sigma Aldrich - 637637

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - C365550

3-Chloro-6-methylpyridazine is used for preparation of heterocyclic compounds as integrase inhibiting antiviral agents.

REFERENCES

• Betail, G., et al.: Ann. Pharm. Fr., 36, 317 (1978)
• Elben, U., et al.: J. Chem. Res., 316 (1978)