2-(3-chloro-6-methylpyridazin-4-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 281539
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: c1(nc2c(n1C)cccc2)c1c(nnc(c1)C)Cl
• Canonical SMILES: Cc1nnc(c(c1)c1nc2c(n1C)cccc2)Cl
• InChI: InChI=1S/C13H11ClN4/c1-8-7-9(12(14)17-16-8)13-15-10-5-3-4-6-11(10)18(13)2/h3-7H,1-2H3
• InChIKey: YFHKYFLYFOIFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-6-methylpyridazin-4-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3-chloro-6-methylpyridazin-4-yl)-1-methyl-1,3-benzodiazole
• Synonyms: 2-(3-chloro-6-methylpyridazin-4-yl)-1-methyl-1H-benzimidazole

Database IDs

• MDL Number: MFCD13196346
• PubChem SID: 180667070
• PubChem CID: 45792664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2231476
• LogD (pH = 7.4): 2.2655296
• Log P: 2.2661
• Molar Refractivity: 83.1308 cm^3
• Polarizability: 28.621376 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%