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

• ChemBase ID: 158867
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1c(ccc(c1O)C(=O)c1cc(ccc1C(=O)O)NC(=O)C)N(C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)c1ccc(cc1O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-10(21)19-11-4-6-13(18(24)25)15(8-11)17(23)14-7-5-12(20(2)3)9-16(14)22/h4-9,22H,1-3H3,(H,19,21)(H,24,25)
• InChIKey: WCNJYYOJSXOYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-4-acetamidobenzoic acid
• IUPAC Traditional name: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-4-acetamidobenzoic acid
• Synonyms: 4-(Acetylamino)-2-[4-(dimethylamino)-2-hydroxybenzoyl]benzoic Acid; 5'-Acetamido-2'-carboxy-4-dimethylamino-2-hydroxybenzophenone

Database IDs

• CAS Number: 166442-37-1
• PubChem SID: 162253002
• PubChem CID: 4396772

CALCULATED PROPERTIES

• Acid pKa: 3.5523036
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.79427093
• LogD (pH = 7.4): -0.92753303
• Log P: 2.5434382
• Molar Refractivity: 95.1622 cm^3
• Polarizability: 34.65105 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Brown Plates
• Melting Point: 228-229°C dec.

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A147505

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