6-(pyridin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 115098
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1[nH]c(=O)ccc1c1ccncc1
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccncc1
• InChI: InChI=1S/C9H7N3O/c13-9-2-1-8(11-12-9)7-3-5-10-6-4-7/h1-6H,(H,12,13)
• InChIKey: LPRDIYKZZIDTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(pyridin-4-yl)-2H-pyridazin-3-one
• Synonyms: 6-Pyridin-4-yl-2H-pyridazin-3-one; 6-(4-pyridinyl)-3(2H)-pyridazinone

Database IDs

• CAS Number: 78157-26-3
• MDL Number: MFCD00205154
• PubChem SID: 162099901
• PubChem CID: 2727612

CALCULATED PROPERTIES

• Acid pKa: 10.344674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12512234
• LogD (pH = 7.4): 0.14155309
• Log P: 0.14221016
• Molar Refractivity: 48.5465 cm^3
• Polarizability: 17.755798 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.81

Product Information

• Purity: 95+%