5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbonitrile

• ChemBase ID: 274460
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: c1(c(nnc(c1C)C)N1CCCC1)C#N
• Canonical SMILES: N#Cc1c(nnc(c1C)C)N1CCCC1
• InChI: InChI=1S/C11H14N4/c1-8-9(2)13-14-11(10(8)7-12)15-5-3-4-6-15/h3-6H2,1-2H3
• InChIKey: BOLLQARCQLCJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbonitrile
• IUPAC Traditional name: 5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbonitrile
• Synonyms: 5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbonitrile

Database IDs

• MDL Number: MFCD10672407
• PubChem SID: 164330370
• PubChem CID: 25645045

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3849326
• LogD (pH = 7.4): 1.3849893
• Log P: 1.3849901
• Molar Refractivity: 61.4018 cm^3
• Polarizability: 21.686197 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%