3-chloro-6-(1H-pyrazol-1-yl)pyridazine

• ChemBase ID: 75497
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1cccn1c1ccc(nn1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1cccn1
• InChI: InChI=1S/C7H5ClN4/c8-6-2-3-7(11-10-6)12-5-1-4-9-12/h1-5H
• InChIKey: KAGZGWUUTROZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(1H-pyrazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(pyrazol-1-yl)pyridazine
• Synonyms: 3-Chloro-6-(1H-pyrazol-1-yl)pyridazine 98%; 3-chloro-6-(1H-pyrazol-1-yl)pyridazine

Database IDs

• CAS Number: 29334-66-5
• MDL Number: MFCD09261072
• PubChem SID: 162040415
• PubChem CID: 12562845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2802656
• LogD (pH = 7.4): 1.2803009
• Log P: 1.2803013
• Molar Refractivity: 48.3057 cm^3
• Polarizability: 16.951008 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.994

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%