3-methoxy-5H,6H,7H,8H-pyrido[4,3-c]pyridazine

• ChemBase ID: 271314
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: n1nc(cc2c1CCNC2)OC
• Canonical SMILES: COc1nnc2c(c1)CNCC2
• InChI: InChI=1S/C8H11N3O/c1-12-8-4-6-5-9-3-2-7(6)10-11-8/h4,9H,2-3,5H2,1H3
• InChIKey: PSUFGKQHPOTKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5H,6H,7H,8H-pyrido[4,3-c]pyridazine
• IUPAC Traditional name: 3-methoxy-5H,6H,7H,8H-pyrido[4,3-c]pyridazine
• Synonyms: 3-methoxy-5H,6H,7H,8H-pyrido[4,3-c]pyridazine

Database IDs

• MDL Number: MFCD22392245
• PubChem SID: 164327224
• PubChem CID: 71758737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9099486
• LogD (pH = 7.4): -1.2154031
• Log P: -0.15934955
• Molar Refractivity: 46.5209 cm^3
• Polarizability: 17.31558 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.445

Product Information

• Purity: 95%