2-(propan-2-yl)-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one

• ChemBase ID: 284138
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: n1n(c(=O)cc2c1CCNC2)C(C)C
• Canonical SMILES: CC(n1nc2CCNCc2cc1=O)C
• InChI: InChI=1S/C10H15N3O/c1-7(2)13-10(14)5-8-6-11-4-3-9(8)12-13/h5,7,11H,3-4,6H2,1-2H3
• InChIKey: UDXBSHHCONFBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one
• IUPAC Traditional name: 2-isopropyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one
• Synonyms: 2-(propan-2-yl)-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one

Database IDs

• MDL Number: MFCD22196675
• PubChem SID: 180669669
• PubChem CID: 73357635

CALCULATED PROPERTIES

• Acid pKa: 16.50578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9584372
• LogD (pH = 7.4): -1.4859612
• Log P: 0.07898112
• Molar Refractivity: 55.2057 cm^3
• Polarizability: 20.914452 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.482

Product Information

• Purity: 95%