6-chloro-3-nitroimidazo[1,2-b]pyridazine

• ChemBase ID: 63918
• Molecular Formular: C6H3ClN4O2
• Molecular Mass: 198.56662
• Monoisotopic Mass: 197.99445304
• SMILES: c1(n2nc(ccc2nc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc2n(n1)c(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN4O2/c7-4-1-2-5-8-3-6(11(12)13)10(5)9-4/h1-3H
• InChIKey: IJEZMDPWGDWYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-nitroimidazo[1,2-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-nitroimidazo[1,2-b]pyridazine
• Synonyms: 6-Chloro-3-nitro-imidazo[1,2-b]pyridazine; 6-Chloro-3-nitroimidazo[1,2-b]pyridazine; 6-氯-3-硝基咪唑并[1,2-b]哒嗪

Database IDs

• CAS Number: 18087-76-8
• MDL Number: MFCD08276991
• PubChem SID: 24850409; 162029657
• PubChem CID: 10535981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5064696
• LogD (pH = 7.4): 1.5064697
• Log P: 1.5064697
• Molar Refractivity: 55.2135 cm^3
• Polarizability: 16.443989 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C; 142-145 °C
• Hydrophobicity(logP): 1.035

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 95%; 98%
• Empirical Formula (Hill Notation): C6H3ClN4O2