3-[(3-methoxypropyl)amino]-5,6-dimethylpyridazine-4-carbonitrile

• ChemBase ID: 243666
• Molecular Formular: C11H16N4O
• Molecular Mass: 220.27094
• Monoisotopic Mass: 220.13241115
• SMILES: c1(c(nnc(c1C)C)NCCCOC)C#N
• Canonical SMILES: COCCCNc1nnc(c(c1C#N)C)C
• InChI: InChI=1S/C11H16N4O/c1-8-9(2)14-15-11(10(8)7-12)13-5-4-6-16-3/h4-6H2,1-3H3,(H,13,15)
• InChIKey: MILFBHNPTYWJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypropyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
• IUPAC Traditional name: 3-[(3-methoxypropyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
• Synonyms: 3-[(3-methoxypropyl)amino]-5,6-dimethylpyridazine-4-carbonitrile

Database IDs

• MDL Number: MFCD12783803
• PubChem SID: 164299576
• PubChem CID: 45808476

CALCULATED PROPERTIES

• Acid pKa: 16.936327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35682255
• LogD (pH = 7.4): 0.35690996
• Log P: 0.35691106
• Molar Refractivity: 65.5349 cm^3
• Polarizability: 23.120148 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%