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

• ChemBase ID: 12998
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c12c(ccc(c1)C=O)N(CCC2)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C11H13NO/c1-12-6-2-3-10-7-9(8-13)4-5-11(10)12/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: XPXZIZIGEKZVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 493-50-5; 493-50-5
• MDL Number: MFCD03180300
• PubChem SID: 160976305
• PubChem CID: 2793014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.273428
• LogD (pH = 7.4): 2.2781882
• Log P: 2.2782493
• Molar Refractivity: 54.9812 cm^3
• Polarizability: 19.920387 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.133
• Hydrophobicity(logP): 2.678

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H13NO

DETAILS

Sigma Aldrich - CBR00342

Other Notes
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Legal Information
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