2-[4-(dimethylamino)-2-hydroxybenzoyl]-5-nitrobenzoic acid

• ChemBase ID: 163721
• Molecular Formular: C16H14N2O6
• Molecular Mass: 330.29216
• Monoisotopic Mass: 330.08518618
• SMILES: c1c(ccc(c1O)C(=O)c1ccc(cc1C(=O)O)[N+](=O)[O-])N(C)C
• Canonical SMILES: Oc1cc(ccc1C(=O)c1ccc(cc1C(=O)O)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C16H14N2O6/c1-17(2)9-3-6-12(14(19)8-9)15(20)11-5-4-10(18(23)24)7-13(11)16(21)22/h3-8,19H,1-2H3,(H,21,22)
• InChIKey: PRRWAMBIGMTQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-5-nitrobenzoic acid
• Synonyms: 2-(4-Dimethylamino-2-hydroxybenzoyl)-5-nitrobenzoic Acid; 2'-Carboxy-4-dimethylamino-2-hydroxy-4'-nitrobenzophenone

Database IDs

• CAS Number: 166442-35-9
• PubChem SID: 162257856
• PubChem CID: 4415569

CALCULATED PROPERTIES

• Molar Refractivity: 87.6239 cm^3
• Polarizability: 31.693302 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.117513
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0163263
• LogD (pH = 7.4): -0.039544977
• Log P: 3.0598707

DETAILS

Toronto Research Chemicals - C177900

An intermediate used for the preparation of rhodamine derivatives as fluorescent labels.