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130-17-6 molecular structure
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2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

ChemBase ID: 82039
Molecular Formular: C14H12N2O3S2
Molecular Mass: 320.38668
Monoisotopic Mass: 320.02893425
SMILES and InChIs

SMILES:
n1c(c2ccc(cc2)N)sc2c1ccc(c2S(=O)(=O)O)C
Canonical SMILES:
Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O
InChI:
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
InChIKey:
KGZUHYIHYBDNLC-UHFFFAOYSA-N

Cite this record

CBID:82039 http://www.chembase.cn/molecule-82039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
IUPAC Traditional name
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
Synonyms
2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
DEHYDROTHIO-p-TOLUIDINE-3-SULFONIC ACID TECHNICAL GRADE
CAS Number
130-17-6
EC Number
204-979-7
MDL Number
MFCD00043906
PubChem SID
162069158
PubChem CID
174223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 174223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.1664755  H Acceptors
H Donor LogD (pH = 5.5) 0.7565462 
LogD (pH = 7.4) 0.6291423  Log P 2.6739373 
Molar Refractivity 92.5944 cm3 Polarizability 33.384502 Å3
Polar Surface Area 93.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Storage Warning
Corrosive expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Grade
TECHNICAL expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211143 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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