1,10-phenanthroline-2,9-dicarboxylic acid

• ChemBase ID: 295499
• Molecular Formular: C14H8N2O4
• Molecular Mass: 268.22432
• Monoisotopic Mass: 268.04840675
• SMILES: c1cc2ccc(nc2c2c1ccc(n2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)c1nc(ccc1cc2)C(=O)O
• InChI: InChI=1S/C14H8N2O4/c17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9/h1-6H,(H,17,18)(H,19,20)
• InChIKey: FXSVCROWUPWXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-phenanthroline-2,9-dicarboxylic acid
• IUPAC Traditional name: 1,10-phenanthroline-2,9-dicarboxylic acid
• Synonyms: 1,10-Phenanthroline-2,9-dicarboxylic acid hydrate; 1,10-邻二氮杂菲-2,9-二甲酸酐

Database IDs

• CAS Number: 57709-61-2
• MDL Number: MFCD00209670
• PubChem SID: 180681030
• PubChem CID: 7567134

CALCULATED PROPERTIES

• Acid pKa: 3.423679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2982441
• LogD (pH = 7.4): -4.265269
• Log P: 2.3754215
• Molar Refractivity: 67.669 cm^3
• Polarizability: 28.228811 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%