2-(dimethylamino)quinoline-4-carbonitrile

• ChemBase ID: 284689
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1c(cc(C#N)c2c1cccc2)N(C)C
• Canonical SMILES: N#Cc1cc(nc2c1cccc2)N(C)C
• InChI: InChI=1S/C12H11N3/c1-15(2)12-7-9(8-13)10-5-3-4-6-11(10)14-12/h3-7H,1-2H3
• InChIKey: AUEFOXXFYFOODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19388227
• PubChem SID: 180670220
• PubChem CID: 56804633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6894379
• LogD (pH = 7.4): 2.6894972
• Log P: 2.689498
• Molar Refractivity: 60.443 cm^3
• Polarizability: 23.64153 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%