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

• ChemBase ID: 271313
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: n1nc(cc2c1CCNC2)NCC
• Canonical SMILES: CCNc1nnc2c(c1)CNCC2
• InChI: InChI=1S/C9H14N4/c1-2-11-9-5-7-6-10-4-3-8(7)12-13-9/h5,10H,2-4,6H2,1H3,(H,11,13)
• InChIKey: LBHRMKQRUZNCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686211
• PubChem SID: 164327223
• PubChem CID: 53613701

CALCULATED PROPERTIES

• Acid pKa: 19.868576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0405262
• LogD (pH = 7.4): -1.4007571
• Log P: -0.1720922
• Molar Refractivity: 55.0001 cm^3
• Polarizability: 19.604956 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%