4-[[3-(1,6-Dihydro-6-Oxo-9H-Purin-9-Yl)-1-Oxopropyl]Amino]-Benzoic Acid
[CAS# 138117-50-7]

Identification

• Name: 4-[[3-(1,6-Dihydro-6-Oxo-9H-Purin-9-Yl)-1-Oxopropyl]Amino]-Benzoic Acid
• Synonyms: 4-[[1-Oxo-3-(6-Oxo-3H-Purin-9-Yl)Propyl]Amino]Benzoic Acid; 4-[3-(6-Keto-3H-Purin-9-Yl)Propanoylamino]Benzoic Acid; 4-((3-(1,6-Dihydro-6-Oxo-9H-Purin-9-Yl)-1-Oxopropyl)Amino)Benzoic Acid
• Molecular Formula: C₁₅H₁₃N₅O₄
• Molecular Weight: 327.30
• CAS Registry Number: 138117-50-7
• SMILES: C1=NC3=C([N]1CCC(=O)NC2=CC=C(C=C2)C(=O)O)NC=NC3=O
• InChI: 1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)
• InChIKey: JMPOIZCOJJMTHI-UHFFFAOYSA-N

Properties

• Density: 1.579g/cm³ (Cal.)
• Boiling point: 825.1°C at 760 mmHg (Cal.)
• Flash point: 452.8°C (Cal.)