N-methyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-amine

• ChemBase ID: 271311
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: n1nc(cc2c1CCNC2)NC
• Canonical SMILES: CNc1nnc2c(c1)CNCC2
• InChI: InChI=1S/C8H12N4/c1-9-8-4-6-5-10-3-2-7(6)11-12-8/h4,10H,2-3,5H2,1H3,(H,9,12)
• InChIKey: IINDSJAKEDRFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-amine
• IUPAC Traditional name: N-methyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-amine
• Synonyms: N-methyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-amine

Database IDs

• MDL Number: MFCD19381846
• PubChem SID: 164327221
• PubChem CID: 54592579

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3980849
• LogD (pH = 7.4): -1.7587565
• Log P: -0.52890015
• Molar Refractivity: 50.2515 cm^3
• Polarizability: 17.765142 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.172

Product Information

• Purity: 95%