1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase ID: 39951
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(Cc2cccnc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c19-15-13-6-2-1-5-12(13)14(16(20)21)10-18(15)9-11-4-3-7-17-8-11/h1-8,10H,9H2,(H,20,21)
• InChIKey: OTNAIBHPYIMBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid
• Synonyms: 1-Oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylic acid; 4-Carboxy-1,2-dihydro-1-oxo-2-[(pyridin-3-yl)methyl]isoquinoline; 3-[(4-Carboxy-1-oxoisoquinolin-2(1H)-yl)methyl]pyridine; 1,2-Dihydro-1-oxo-2-[(pyridin-3-yl)methyl]isoquinoline-4-carboxylic acid; 1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 477851-07-3
• MDL Number: MFCD00140332
• PubChem SID: 161003258
• PubChem CID: 1487898

CALCULATED PROPERTIES

• Acid pKa: 3.0187807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3264468
• LogD (pH = 7.4): -1.7606076
• Log P: 0.38604075
• Molar Refractivity: 76.7874 cm^3
• Polarizability: 28.835035 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 (dec) °C; 298°C(dec); 298(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

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