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

• ChemBase ID: 295500
• Molecular Formular: C14H7N3O6
• Molecular Mass: 313.22188
• Monoisotopic Mass: 313.03348496
• SMILES: c1cc(nc2c1cc(c1c2nc(cc1)C(=O)O)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)c1nc(ccc1c(c2)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C14H7N3O6/c18-13(19)8-3-1-6-5-10(17(22)23)7-2-4-9(14(20)21)16-12(7)11(6)15-8/h1-5H,(H,18,19)(H,20,21)
• InChIKey: XZQXNUFLUBLEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
• IUPAC Traditional name: 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
• Synonyms: 5-Nitro-1,10-phenanthroline-2,9-dicarboxylic acid hydrate; 5-硝基邻二氮杂菲-2,9-二羧酸一水合物

Database IDs

• CAS Number: 164394-23-4
• MDL Number: MFCD00209668
• PubChem SID: 180681031
• PubChem CID: 7567138

CALCULATED PROPERTIES

• Acid pKa: 3.2444289
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.595731
• LogD (pH = 7.4): -4.411829
• Log P: 2.3154058
• Molar Refractivity: 73.9895 cm^3
• Polarizability: 30.163979 Å^3
• Polar Surface Area: 143.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 215°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%