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

• ChemBase ID: 237549
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: c1(c(nnc(c1CC)CC)Cl)C#N
• Canonical SMILES: CCc1c(CC)nnc(c1C#N)Cl
• InChI: InChI=1S/C9H10ClN3/c1-3-6-7(5-11)9(10)13-12-8(6)4-2/h3-4H2,1-2H3
• InChIKey: OIBTWUFVGWOCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369975
• PubChem SID: 164293459
• PubChem CID: 71755952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2460175
• LogD (pH = 7.4): 2.2460175
• Log P: 2.2460175
• Molar Refractivity: 54.2127 cm^3
• Polarizability: 19.57542 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%