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

• ChemBase ID: 16982
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c12c(cc(cc2)C=O)CCCN1CCC
• Canonical SMILES: CCCN1CCCc2c1ccc(c2)C=O
• InChI: InChI=1S/C13H17NO/c1-2-7-14-8-3-4-12-9-11(10-15)5-6-13(12)14/h5-6,9-10H,2-4,7-8H2,1H3
• InChIKey: BLVSBKBIMXVVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876710-88-2
• MDL Number: MFCD06496578
• PubChem SID: 160980289
• PubChem CID: 3157488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.13941
• LogD (pH = 7.4): 3.157346
• Log P: 3.1575794
• Molar Refractivity: 64.2538 cm^3
• Polarizability: 23.608772 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false