6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 13077
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: c1(ccc2n(n1)cnn2)Cl
• Canonical SMILES: Clc1ccc2n(n1)cnn2
• InChI: InChI=1S/C5H3ClN4/c6-4-1-2-5-8-7-3-10(5)9-4/h1-3H
• InChIKey: OUNXXBYNOUBNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro[1,2,4]triazolo[4,3-b]pyridazine; 6-Chloro-[1,2,4]triazolo[4,3-b]pyridazine; 6-Chloro-1,2,4-triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 28593-24-0
• MDL Number: MFCD00219047
• PubChem SID: 160976384
• PubChem CID: 313624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5166962
• LogD (pH = 7.4): 0.5167422
• Log P: 0.5167428
• Molar Refractivity: 49.8559 cm^3
• Polarizability: 13.563634 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Partition Coefficient: 0.974
• Hydrophobicity(logP): 0.578

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%