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82138-69-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:158223 http://www.chembase.cn/molecule-158223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
82138-69-0
MDL Number
MFCD04040055
PubChem SID
24888963
162252359
PubChem CID
4585873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
87793 external link Add to cart Please log in.
Data Source Data ID
PubChem 4585873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -1.3680668 
LogD (pH = 7.4) -3.0782201  Log P 0.6310399 
Molar Refractivity 87.4801 cm3 Polarizability 31.36473 Å3
Polar Surface Area 141.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa -1.6854181 
H Acceptors

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (CHN) expand Show data source
Quality
for spectrophotometric det. of Co(II), Cu(II) expand Show data source
Empirical Formula (Hill Notation)
C12H12N4O5S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 87793 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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