3-chloro-6-(piperidin-4-ylmethoxy)pyridazine

• ChemBase ID: 115772
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: n1nc(Cl)ccc1OCC1CCNCC1
• Canonical SMILES: Clc1ccc(nn1)OCC1CCNCC1
• InChI: InChI=1S/C10H14ClN3O/c11-9-1-2-10(14-13-9)15-7-8-3-5-12-6-4-8/h1-2,8,12H,3-7H2
• InChIKey: JWTIUSKRHPMCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(piperidin-4-ylmethoxy)pyridazine
• IUPAC Traditional name: 3-chloro-6-(piperidin-4-ylmethoxy)pyridazine
• Synonyms: 3-chloro-6-(piperidin-4-ylmethoxy)pyridazine hydrochloride

Database IDs

• MDL Number: MFCD16652936
• PubChem SID: 162100452
• PubChem CID: 49657819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0902505
• LogD (pH = 7.4): -1.6294792
• Log P: 1.1411705
• Molar Refractivity: 61.3816 cm^3
• Polarizability: 23.0438 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.698

Product Information

• Purity: 95+%
• Salt Data: HCl