6-chloropyridazin-4-amine

• ChemBase ID: 288020
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: Nc1cc(Cl)nnc1
• Canonical SMILES: Nc1cnnc(c1)Cl
• InChI: InChI=1S/C4H4ClN3/c5-4-1-3(6)2-7-8-4/h1-2H,(H2,6,8)
• InChIKey: VZPMXMNGPUEPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazin-4-amine
• IUPAC Traditional name: 6-chloropyridazin-4-amine
• Synonyms: 6-Chloro-4-pyridazinamine

Database IDs

• CAS Number: 29049-45-4
• PubChem SID: 180673551
• PubChem CID: 14099144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23241775
• LogD (pH = 7.4): -0.22894512
• Log P: -0.22890066
• Molar Refractivity: 34.3309 cm^3
• Polarizability: 11.6988945 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%