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

• ChemBase ID: 66365
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c1(ccc(nn1)n1cccc1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1cccc1
• InChI: InChI=1S/C8H6ClN3/c9-7-3-4-8(11-10-7)12-5-1-2-6-12/h1-6H
• InChIKey: LQIVORYEWIDSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5096-76-4
• MDL Number: MFCD00828665
• PubChem SID: 162032103
• PubChem CID: 12698865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5066965
• LogD (pH = 7.4): 1.5066999
• Log P: 1.5067
• Molar Refractivity: 59.6964 cm^3
• Polarizability: 17.81036 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%