1,2-dimethyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde

• ChemBase ID: 17437
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c12c(cc(cc2)C=O)CCC(N1C)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCC(N2C)C
• InChI: InChI=1S/C12H15NO/c1-9-3-5-11-7-10(8-14)4-6-12(11)13(9)2/h4,6-9H,3,5H2,1-2H3
• InChIKey: NKTNJOWUMHXQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
• IUPAC Traditional name: 1,2-dimethyl-3,4-dihydro-2H-quinoline-6-carbaldehyde
• Synonyms: 1,2-Dimethyl-1,2,3,4-tetrahydro-quinoline-6-carbaldehyde; 1,2-dimethyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde

Database IDs

• MDL Number: MFCD06809641
• PubChem SID: 160980744
• PubChem CID: 3161866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6899188
• LogD (pH = 7.4): 2.6947622
• Log P: 2.6948242
• Molar Refractivity: 59.4 cm^3
• Polarizability: 21.764286 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false