2-[(6-chloropyridazin-3-yl)sulfanyl]-4,6-dimethylpyrimidine

• ChemBase ID: 12333
• Molecular Formular: C10H9ClN4S
• Molecular Mass: 252.72326
• Monoisotopic Mass: 252.02364499
• SMILES: c1(ccc(nn1)Sc1nc(cc(n1)C)C)Cl
• Canonical SMILES: Clc1ccc(nn1)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C10H9ClN4S/c1-6-5-7(2)13-10(12-6)16-9-4-3-8(11)14-15-9/h3-5H,1-2H3
• InChIKey: ZSLWAOIOTVDJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridazin-3-yl)sulfanyl]-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-[(6-chloropyridazin-3-yl)sulfanyl]-4,6-dimethylpyrimidine
• Synonyms: 3-Chloro-6-[(4,6-dimethylpyrimidin-2-yl)thio]pyridazine; 3-Chloro-6-[(4,6-dimethylpyrimidin-2-yl)thio]-pyridazine

Database IDs

• CAS Number: 393183-65-8
• MDL Number: MFCD00214432
• PubChem SID: 160975640
• PubChem CID: 2761121

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.400853
• LogD (pH = 7.4): 2.4012432
• Log P: 2.4012482
• Molar Refractivity: 68.4214 cm^3
• Polarizability: 24.932821 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false