6-chloro-N-pentylpyridazin-3-amine

• ChemBase ID: 75535
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: n1nc(ccc1NCCCCC)Cl
• Canonical SMILES: CCCCCNc1ccc(nn1)Cl
• InChI: InChI=1S/C9H14ClN3/c1-2-3-4-7-11-9-6-5-8(10)12-13-9/h5-6H,2-4,7H2,1H3,(H,11,13)
• InChIKey: DOFGMCLSYOTWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-pentylpyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-pentylpyridazin-3-amine
• Synonyms: 6-Chloro-N-pentylpyridazin-3-amine; 3-Chloro-6-(pentylamino)pyridazine 98%

Database IDs

• MDL Number: MFCD09800954
• PubChem SID: 162040453
• PubChem CID: 14517671

CALCULATED PROPERTIES

• Acid pKa: 19.075928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4354234
• LogD (pH = 7.4): 2.4357247
• Log P: 2.4357285
• Molar Refractivity: 58.6124 cm^3
• Polarizability: 20.836609 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold