2-(methylamino)quinoline-4-carbonitrile

• ChemBase ID: 275418
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1c(cc(C#N)c2c1cccc2)NC
• Canonical SMILES: N#Cc1cc(NC)nc2c1cccc2
• InChI: InChI=1S/C11H9N3/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)14-11/h2-6H,1H3,(H,13,14)
• InChIKey: CBKYBPQWMMTFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)quinoline-4-carbonitrile
• IUPAC Traditional name: 2-(methylamino)quinoline-4-carbonitrile
• Synonyms: 2-(methylamino)quinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD18917350
• PubChem SID: 164331328
• PubChem CID: 54593672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.054147
• LogD (pH = 7.4): 2.0542312
• Log P: 2.0542324
• Molar Refractivity: 56.2082 cm^3
• Polarizability: 21.795053 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.237

Product Information

• Purity: 95%