1-(6-chloropyridazin-3-yl)piperidin-4-ol

• ChemBase ID: 66366
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: N1(CCC(CC1)O)c1ccc(nn1)Cl
• Canonical SMILES: OC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C9H12ClN3O/c10-8-1-2-9(12-11-8)13-5-3-7(14)4-6-13/h1-2,7,14H,3-6H2
• InChIKey: GYVIZUPSUNWREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)piperidin-4-ol
• Synonyms: 1-(6-Chloropyridazin-3-yl)piperidin-4-ol

Database IDs

• CAS Number: 89937-26-8
• MDL Number: MFCD05864736
• PubChem SID: 162032104
• PubChem CID: 5200271

CALCULATED PROPERTIES

• Acid pKa: 15.177713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6203959
• LogD (pH = 7.4): 0.6205839
• Log P: 0.6205863
• Molar Refractivity: 58.0969 cm^3
• Polarizability: 20.777876 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.229

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%