3-chloro-6-(pyridin-4-yl)pyridazine

• ChemBase ID: 114259
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: n1nc(ccc1c1ccncc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccncc1
• InChI: InChI=1S/C9H6ClN3/c10-9-2-1-8(12-13-9)7-3-5-11-6-4-7/h1-6H
• InChIKey: ZFKNPROCZUOLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(pyridin-4-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(pyridin-4-yl)pyridazine
• Synonyms: 3-chloro-6-pyridin-4-ylpyridazine

Database IDs

• MDL Number: MFCD12143148
• PubChem SID: 162099436
• PubChem CID: 13059428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4065703
• LogD (pH = 7.4): 1.4153156
• Log P: 1.4154285
• Molar Refractivity: 52.2378 cm^3
• Polarizability: 20.54096 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.598

Product Information

• Purity: 95+%