6-chloro-N-[3-(propan-2-yloxy)propyl]pyridazin-3-amine

• ChemBase ID: 124043
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: n1nc(Cl)ccc1NCCCOC(C)C
• Canonical SMILES: CC(OCCCNc1ccc(nn1)Cl)C
• InChI: InChI=1S/C10H16ClN3O/c1-8(2)15-7-3-6-12-10-5-4-9(11)13-14-10/h4-5,8H,3,6-7H2,1-2H3,(H,12,14)
• InChIKey: ZKOYYUVQXXKJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[3-(propan-2-yloxy)propyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(3-isopropoxypropyl)pyridazin-3-amine
• Synonyms: 6-chloro-N-(3-isopropoxypropyl)pyridazin-3-amine

Database IDs

• PubChem SID: 162218396
• PubChem CID: 49651955

CALCULATED PROPERTIES

• Acid pKa: 18.927626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4533235
• LogD (pH = 7.4): 1.4536244
• Log P: 1.4536282
• Molar Refractivity: 65.2141 cm^3
• Polarizability: 23.39148 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true