2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase ID: 24677
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-12-6-9(11(14)15)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,14,15)
• InChIKey: NQDGBUUSUPLGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-oxoisoquinoline-4-carboxylic acid
• Synonyms: 2-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid; 2-Methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 54931-62-3
• MDL Number: MFCD03030456
• PubChem SID: 160987984
• PubChem CID: 12220340

CALCULATED PROPERTIES

• Acid pKa: 3.157762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2778745
• LogD (pH = 7.4): -2.413588
• Log P: 1.038993
• Molar Refractivity: 54.3317 cm^3
• Polarizability: 20.163082 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds