6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 245076
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: N1=C(C(=O)N2CCC(CC2)O)CCC(=O)N1C
• Canonical SMILES: OC1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C11H17N3O3/c1-13-10(16)3-2-9(12-13)11(17)14-6-4-8(15)5-7-14/h8,15H,2-7H2,1H3
• InChIKey: QLNPSFJVZIODMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-4,5-dihydropyridazin-3-one
• Synonyms: 6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

Database IDs

• MDL Number: MFCD12416430
• PubChem SID: 164300986
• PubChem CID: 43416074

CALCULATED PROPERTIES

• Acid pKa: 15.177548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2805609
• LogD (pH = 7.4): -1.2805603
• Log P: -1.2805603
• Molar Refractivity: 61.3989 cm^3
• Polarizability: 23.38938 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.044

Product Information

• Purity: 95%