1-oxo-1,2,3,4-tetrahydroisoquinoline-5-carbaldehyde

• ChemBase ID: 800495
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1cc2c(c(c1)C=O)CCNC2=O
• Canonical SMILES: O=Cc1cccc2c1CCNC2=O
• InChI: InChI=1S/C10H9NO2/c12-6-7-2-1-3-9-8(7)4-5-11-10(9)13/h1-3,6H,4-5H2,(H,11,13)
• InChIKey: DFNFGLXEXFMRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2,3,4-tetrahydroisoquinoline-5-carbaldehyde
• IUPAC Traditional name: 1-oxo-3,4-dihydro-2H-isoquinoline-5-carbaldehyde
• Synonyms: 1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 14.25556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79995286
• LogD (pH = 7.4): 0.799953
• Log P: 0.79995304
• Molar Refractivity: 49.9267 cm^3
• Polarizability: 18.015379 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%