1-methyl-1,2,3,4-tetrahydroquinoline-4-carbonitrile

• ChemBase ID: 259925
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N1(c2c(C(C#N)CC1)cccc2)C
• Canonical SMILES: N#CC1CCN(c2c1cccc2)C
• InChI: InChI=1S/C11H12N2/c1-13-7-6-9(8-12)10-4-2-3-5-11(10)13/h2-5,9H,6-7H2,1H3
• InChIKey: ZGULSESLFUXZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinoline-4-carbonitrile
• IUPAC Traditional name: 1-methyl-3,4-dihydro-2H-quinoline-4-carbonitrile
• Synonyms: 1-methyl-1,2,3,4-tetrahydroquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD12197072
• PubChem SID: 164315835
• PubChem CID: 10866800

CALCULATED PROPERTIES

• Acid pKa: 14.0879965
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8389554
• LogD (pH = 7.4): 1.8463451
• Log P: 1.8464402
• Molar Refractivity: 53.6164 cm^3
• Polarizability: 19.79006 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%