6-chloro-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide hydrochloride

• ChemBase ID: 284236
• Molecular Formular: C11H16Cl2N4O
• Molecular Mass: 291.17694
• Monoisotopic Mass: 290.07011651
• SMILES: C(=O)(c1nnc(cc1)Cl)NC1CCN(CC1)C.Cl
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1ccc(nn1)Cl.Cl
• InChI: InChI=1S/C11H15ClN4O.ClH/c1-16-6-4-8(5-7-16)13-11(17)9-2-3-10(12)15-14-9;/h2-3,8H,4-7H2,1H3,(H,13,17);1H
• InChIKey: JZWOGJFDGLZVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide hydrochloride
• IUPAC Traditional name: 6-chloro-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide hydrochloride
• Synonyms: 6-chloro-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD20502105
• PubChem SID: 180669767
• PubChem CID: 54595913

CALCULATED PROPERTIES

• Acid pKa: 13.713155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.758902
• LogD (pH = 7.4): -1.0020009
• Log P: 0.086998105
• Molar Refractivity: 68.6847 cm^3
• Polarizability: 25.23617 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%