3-chloro-6-(piperidin-1-yl)pyridazine

• ChemBase ID: 12480
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(nnc(cc1)N1CCCCC1)Cl
• Canonical SMILES: Clc1ccc(nn1)N1CCCCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-4-5-9(12-11-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2
• InChIKey: LCZPIRFDMBEGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(piperidin-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(piperidin-1-yl)pyridazine
• Synonyms: 3-Chloro-6-piperidin-1-yl-pyridazine; 3-chloro-6-piperidin-1-ylpyridazine; 3-chloro-6-(piperidin-1-yl)pyridazine

Database IDs

• CAS Number: 1722-11-8
• MDL Number: MFCD00574572
• PubChem SID: 160975787
• PubChem CID: 558392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1527016
• LogD (pH = 7.4): 2.1528904
• Log P: 2.1528928
• Molar Refractivity: 56.5146 cm^3
• Polarizability: 20.117027 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.203

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%