triammonium 5-[(3-carboxylato-4-hydroxyphenyl)(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoate

• ChemBase ID: 105729
• Molecular Formular: C22H23N3O9
• Molecular Mass: 473.43272
• Monoisotopic Mass: 473.14342933
• SMILES: [NH4+].[NH4+].[NH4+].Oc1ccc(cc1C(=O)[O-])/C(=C/1\C=CC(=O)C(=C1)C(=O)[O-])/c1ccc(O)c(c1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C1=C/C(=C(/c2ccc(c(c2)C(=O)[O-])O)\c2ccc(c(c2)C(=O)[O-])O)/C=CC1=O.[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3
• InChIKey: AIPNSHNRCQOTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triammonium 5-[(3-carboxylato-4-hydroxyphenyl)(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoate
• IUPAC Traditional name: triammonium 5-[(3-carboxylato-4-hydroxyphenyl)(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoate
• Synonyms: ALUMINON; ammonium aurin-tricarboxylate; 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-ylidene)methyl]-2-hydroxybenzoic acid triammonium salt; Aurintricarboxylic acid triammonium salt; Aluminon, ACS; Aluminon; Ammonium aurintricarboxylate; AURINTRICARBOXYLIC ACID TRIAMMONIUM SALT ACS REAGENT GRADE; 铝试剂,ACS

Database IDs

• CAS Number: 569-58-4
• EC Number: 209-319-1
• MDL Number: MFCD00040925
• Merck Index: 14322
• PubChem SID: 162092396
• PubChem CID: 2734958; 54680174
• Chemspider ID: 2016698
• Wikipedia Title: Aluminon

CALCULATED PROPERTIES

• Acid pKa: 2.30886
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -3.3771243
• LogD (pH = 7.4): -6.296875
• Log P: 4.0548306
• Molar Refractivity: 151.1411 cm^3
• Polarizability: 39.565815 Å^3
• Polar Surface Area: 177.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: freely soluble in H₂O
• Apperance: Powder; yellow-brown crystals, red in aqueous solution
• Melting Point: 220-225°C (decomposes); 220-225°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GU4800000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 05209292

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193869

ACS Reagent Grade
Triammonium Salt