3-chloro-6-(1H-imidazol-1-yl)-4,5-dimethylpyridazine

• ChemBase ID: 239441
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: c1(n2cncc2)nnc(c(c1C)C)Cl
• Canonical SMILES: Clc1nnc(c(c1C)C)n1cncc1
• InChI: InChI=1S/C9H9ClN4/c1-6-7(2)9(13-12-8(6)10)14-4-3-11-5-14/h3-5H,1-2H3
• InChIKey: NBVLDNKLJCZRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(1H-imidazol-1-yl)-4,5-dimethylpyridazine
• IUPAC Traditional name: 3-chloro-6-(imidazol-1-yl)-4,5-dimethylpyridazine
• Synonyms: 3-chloro-6-(1H-imidazol-1-yl)-4,5-dimethylpyridazine

Database IDs

• MDL Number: MFCD18306376
• PubChem SID: 164295351
• PubChem CID: 63272441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5590688
• LogD (pH = 7.4): 1.1133224
• Log P: 1.1402
• Molar Refractivity: 67.9748 cm^3
• Polarizability: 20.46257 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%