1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid

• ChemBase ID: 245695
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: [nH]1c(cc2c(c1=O)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
• InChIKey: KYWCUACNBIYDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-oxo-2H-isoquinoline-3-carboxylic acid
• Synonyms: 1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 7509-13-9
• MDL Number: MFCD01845162
• PubChem SID: 164301605
• PubChem CID: 280001

CALCULATED PROPERTIES

• Acid pKa: 3.376421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.158235
• LogD (pH = 7.4): -2.4566464
• Log P: 0.95185626
• Molar Refractivity: 50.7411 cm^3
• Polarizability: 18.339275 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 318 - 320°C
• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%