3-chloro-6-(2,3,4-trimethoxyphenyl)pyridazine

• ChemBase ID: 114236
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: c1(c(c2nnc(cc2)Cl)ccc(c1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1ccc(nn1)Cl
• InChI: InChI=1S/C13H13ClN2O3/c1-17-10-6-4-8(12(18-2)13(10)19-3)9-5-7-11(14)16-15-9/h4-7H,1-3H3
• InChIKey: BOXAJPFLNGYDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2,3,4-trimethoxyphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(2,3,4-trimethoxyphenyl)pyridazine
• Synonyms: 3-chloro-6-(2,3,4-trimethoxyphenyl)pyridazine

Database IDs

• MDL Number: MFCD16652704
• PubChem SID: 162099511
• PubChem CID: 33676204

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1600866
• LogD (pH = 7.4): 2.160087
• Log P: 2.160087
• Molar Refractivity: 73.7843 cm^3
• Polarizability: 29.00765 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.19548

Product Information

• Purity: 95+%