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

• ChemBase ID: 39583
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
• InChIKey: IMEDZEDITFIMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-oxo-2H-isoquinoline-4-carboxylic acid
• Synonyms: 1-Oxo-1,2-dihydro-4-isoquinolinecarboxylic acid; 1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 34014-51-2
• MDL Number: MFCD00140316
• PubChem SID: 161002890
• PubChem CID: 643161

CALCULATED PROPERTIES

• Acid pKa: 3.0360374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6143056
• LogD (pH = 7.4): -2.6548402
• Log P: 0.8153169
• Molar Refractivity: 49.435 cm^3
• Polarizability: 18.333292 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 °C; 310°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Classification: Derivatives & analogs of Natural Compounds