1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase ID: 39952
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(Cc2ccccn2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(16(20)21)10-18(15)9-11-5-3-4-8-17-11/h1-8,10H,9H2,(H,20,21)
• InChIKey: WZOIFWOCPPQSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-oxo-2-(pyridin-2-ylmethyl)isoquinoline-4-carboxylic acid
• Synonyms: 1-Oxo-2-(2-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylic acid; 1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00140333
• PubChem SID: 161003259
• PubChem CID: 1487908

CALCULATED PROPERTIES

• Acid pKa: 2.9992273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73019016
• LogD (pH = 7.4): -1.829537
• Log P: 0.36471552
• Molar Refractivity: 76.2652 cm^3
• Polarizability: 28.835867 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 (dec) °C; 257°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%