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

• ChemBase ID: 163722
• Molecular Formular: C16H14N2O6
• Molecular Mass: 330.29216
• Monoisotopic Mass: 330.08518618
• SMILES: c1c(ccc(c1O)C(=O)c1cc(ccc1C(=O)O)[N+](=O)[O-])N(C)C
• Canonical SMILES: CN(c1ccc(c(c1)O)C(=O)c1cc(ccc1C(=O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C16H14N2O6/c1-17(2)9-3-6-12(14(19)8-9)15(20)13-7-10(18(23)24)4-5-11(13)16(21)22/h3-8,19H,1-2H3,(H,21,22)
• InChIKey: ISSFRVNVTUDNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 166442-40-6
• PubChem SID: 162257857
• PubChem CID: 3292081

CALCULATED PROPERTIES

• Acid pKa: 3.0714688
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9571017
• LogD (pH = 7.4): -0.21968427
• Log P: 3.027575
• Molar Refractivity: 87.6239 cm^3
• Polarizability: 31.693407 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Orange Solid
• Melting Point: 192°C dec.

DETAILS

Toronto Research Chemicals - C177905

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