6-chloro-N-(propan-2-yl)pyridazin-3-amine

• ChemBase ID: 37144
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1nc(Cl)ccc1NC(C)C
• Canonical SMILES: CC(Nc1ccc(nn1)Cl)C
• InChI: InChI=1S/C7H10ClN3/c1-5(2)9-7-4-3-6(8)10-11-7/h3-5H,1-2H3,(H,9,11)
• InChIKey: KFBDHWVJYXLFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(propan-2-yl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-isopropylpyridazin-3-amine
• Synonyms: 6-Chloro-N-isopropylpyridazin-3-amine; 6-chloro-N-isopropyl-3-pyridazinamine

Database IDs

• CAS Number: 1007-55-2
• MDL Number: MFCD11125896
• PubChem SID: 161000451
• PubChem CID: 12237615

CALCULATED PROPERTIES

• Acid pKa: 18.58079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4403594
• LogD (pH = 7.4): 1.4406403
• Log P: 1.4406439
• Molar Refractivity: 49.3052 cm^3
• Polarizability: 17.168484 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false