4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

• ChemBase ID: 258328
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c12[nH]cc(c1c(cc(n2)C)C)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1c(C)cc(n2)C
• InChI: InChI=1S/C10H9N3/c1-6-3-7(2)13-10-9(6)8(4-11)5-12-10/h3,5H,1-2H3,(H,12,13)
• InChIKey: XTLLTHLIRILPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD11837415
• PubChem SID: 164314238
• PubChem CID: 39870512

CALCULATED PROPERTIES

• Acid pKa: 13.077211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.696756
• LogD (pH = 7.4): 1.7223473
• Log P: 1.7226852
• Molar Refractivity: 50.2945 cm^3
• Polarizability: 19.342365 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318°C
• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%