4-methyl-5-[(sulfomethyl)amino]-2-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzoic acid

• ChemBase ID: 158223
• Molecular Formular: C12H12N4O5S2
• Molecular Mass: 356.37748
• Monoisotopic Mass: 356.0249115
• SMILES: Cc1cc(c(cc1NCS(=O)(=O)O)C(=O)O)/N=N/c1nccs1
• Canonical SMILES: OC(=O)c1cc(NCS(=O)(=O)O)c(cc1/N=N/c1nccs1)C
• InChI: InChI=1S/C12H12N4O5S2/c1-7-4-10(15-16-12-13-2-3-22-12)8(11(17)18)5-9(7)14-6-23(19,20)21/h2-5,14H,6H2,1H3,(H,17,18)(H,19,20,21)
• InChIKey: ZIDGWNWSQFOYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[(sulfomethyl)amino]-2-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 4-methyl-5-[(sulfomethyl)amino]-2-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzoic acid
• Synonyms: TAMSMB; TAMB water-soluble; 4-Methyl-5-(sulfomethylamino)-2-(2-thiazolylazo)benzoic acid; 水溶性 TAMB; 4-甲基-5-(磺甲氨基)-2-(2-噻唑偶氮)苯甲酸

Database IDs

• CAS Number: 82138-69-0
• MDL Number: MFCD04040055
• PubChem SID: 24888963; 162252359
• PubChem CID: 4585873

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -1.3680668
• LogD (pH = 7.4): -3.0782201
• Log P: 0.6310399
• Molar Refractivity: 87.4801 cm^3
• Polarizability: 31.36473 Å^3
• Polar Surface Area: 141.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: -1.6854181
• H Acceptors: 9

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (CHN)
• Quality: for spectrophotometric det. of Co(II), Cu(II)
• Empirical Formula (Hill Notation): C12H12N4O5S2

DETAILS

Sigma Aldrich - 87793

Other Notes
TAMSMB is a water-soluble analog of TAMB sensitive colorimetric reagent of Cu, Co, Ni, Fe(II), and Pd. TAMB is utilized for the determination of the Cu ion in serum. Other metals can be masked with EDTA. Cu(II): pH 5, l(max)=585 nm, e=48,000 Co(III): pH 5, l(max)=655 nm, e=113,0001,2,3