6-chloro-N-(3-methoxypropyl)pyridazin-3-amine

• ChemBase ID: 75622
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1nc(ccc1NCCCOC)Cl
• Canonical SMILES: COCCCNc1ccc(nn1)Cl
• InChI: InChI=1S/C8H12ClN3O/c1-13-6-2-5-10-8-4-3-7(9)11-12-8/h3-4H,2,5-6H2,1H3,(H,10,12)
• InChIKey: CPBNDYWWQHHHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-methoxypropyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(3-methoxypropyl)pyridazin-3-amine
• Synonyms: 6-Chloro-N-(3-methoxypropyl)pyridazin-3-amine; 3-Chloro-6-[(3-methoxypropyl)amino]pyridazine

Database IDs

• CAS Number: 898656-60-5
• MDL Number: MFCD08363096
• PubChem SID: 162040540
• PubChem CID: 9179275

CALCULATED PROPERTIES

• Acid pKa: 18.92766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6799406
• LogD (pH = 7.4): 0.68024135
• Log P: 0.68024516
• Molar Refractivity: 56.0467 cm^3
• Polarizability: 19.730856 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant