N-butyl-6-chloropyridazin-3-amine

• ChemBase ID: 75532
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1nc(ccc1NCCCC)Cl
• Canonical SMILES: CCCCNc1ccc(nn1)Cl
• InChI: InChI=1S/C8H12ClN3/c1-2-3-6-10-8-5-4-7(9)11-12-8/h4-5H,2-3,6H2,1H3,(H,10,12)
• InChIKey: SVWAXJOTHJMEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-chloropyridazin-3-amine
• IUPAC Traditional name: N-butyl-6-chloropyridazin-3-amine
• Synonyms: N-Butyl-6-chloropyridazin-3-amine; 3-(Butylamino)-6-chloropyridazine 98%

Database IDs

• CAS Number: 1009-84-3
• MDL Number: MFCD09800957
• PubChem SID: 162040450
• PubChem CID: 136805

CALCULATED PROPERTIES

• Acid pKa: 19.076584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9908547
• LogD (pH = 7.4): 1.9911561
• Log P: 1.9911599
• Molar Refractivity: 54.0114 cm^3
• Polarizability: 19.0015 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold