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

• ChemBase ID: 250459
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c(N2CCCCC2)ccc(n1)Cl.Cl
• Canonical SMILES: Clc1ccc(nn1)N1CCCCC1.Cl
• InChI: InChI=1S/C9H12ClN3.ClH/c10-8-4-5-9(12-11-8)13-6-2-1-3-7-13;/h4-5H,1-3,6-7H2;1H
• InChIKey: AYBAIFDCRBECGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1722-11-8
• MDL Number: MFCD07346347
• PubChem SID: 164306369
• PubChem CID: 16256988

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

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.228

Product Information

• Purity: 95%
• Salt Data: HCl