2-propyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one

• ChemBase ID: 285157
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: n1n(c(=O)cc2c1CCNC2)CCC
• Canonical SMILES: CCCn1nc2CCNCc2cc1=O
• InChI: InChI=1S/C10H15N3O/c1-2-5-13-10(14)6-8-7-11-4-3-9(8)12-13/h6,11H,2-5,7H2,1H3
• InChIKey: JEQNUIQOWXNGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one
• IUPAC Traditional name: 2-propyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one
• Synonyms: 2-propyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one

Database IDs

• MDL Number: MFCD18302724
• PubChem SID: 180670688
• PubChem CID: 63253969

CALCULATED PROPERTIES

• Acid pKa: 16.510752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.85249
• LogD (pH = 7.4): -1.380014
• Log P: 0.18492849
• Molar Refractivity: 55.3109 cm^3
• Polarizability: 20.914452 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%