3-chloro-6-(pyridin-3-yl)pyridazine

• ChemBase ID: 114258
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: n1nc(ccc1c1cnccc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1cccnc1
• InChI: InChI=1S/C9H6ClN3/c10-9-4-3-8(12-13-9)7-2-1-5-11-6-7/h1-6H
• InChIKey: ORJRJVSMOMIYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(pyridin-3-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(pyridin-3-yl)pyridazine
• Synonyms: 3-chloro-6-pyridin-3-ylpyridazine

Database IDs

• MDL Number: MFCD11984636
• PubChem SID: 162099373
• PubChem CID: 16732435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3971174
• LogD (pH = 7.4): 1.415192
• Log P: 1.4154285
• Molar Refractivity: 52.2378 cm^3
• Polarizability: 20.543283 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.597

Product Information

• Purity: 95+%