2-formyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 307352
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C=O
• Canonical SMILES: O=CN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C11H11NO3/c13-7-12-6-9-4-2-1-3-8(9)5-10(12)11(14)15/h1-4,7,10H,5-6H2,(H,14,15)
• InChIKey: MHRNGQVWZRPUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-formyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 61047-23-2
• MDL Number: MFCD07475606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8821061
• LogD (pH = 7.4): -2.4409394
• Log P: 0.8226663
• Molar Refractivity: 53.5209 cm^3
• Polarizability: 20.554047 Å^3
• Polar Surface Area: 57.61 Å^2