3-chloro-5,6-dimethylpyridazine-4-carbonitrile

• ChemBase ID: 254352
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(c(nnc(c1C)C)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nnc(c1C)C
• InChI: InChI=1S/C7H6ClN3/c1-4-5(2)10-11-7(8)6(4)3-9/h1-2H3
• InChIKey: AOOOVEFJANVAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6-dimethylpyridazine-4-carbonitrile
• IUPAC Traditional name: 3-chloro-5,6-dimethylpyridazine-4-carbonitrile
• Synonyms: 3-chloro-5,6-dimethylpyridazine-4-carbonitrile

Database IDs

• MDL Number: MFCD09802146
• PubChem SID: 164310262
• PubChem CID: 334016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.100913
• LogD (pH = 7.4): 1.100913
• Log P: 1.100913
• Molar Refractivity: 44.9848 cm^3
• Polarizability: 15.916303 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%