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93-85-6 molecular structure
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2-amino-1,3-benzothiazole-6-carboxylic acid

ChemBase ID: 24521
Molecular Formular: C8H6N2O2S
Molecular Mass: 194.21044
Monoisotopic Mass: 194.01499844
SMILES and InChIs

SMILES:
c1(nc2c(s1)cc(C(=O)O)cc2)N
Canonical SMILES:
Nc1nc2c(s1)cc(cc2)C(=O)O
InChI:
InChI=1S/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
InChIKey:
ZEAKWWWXCZMODH-UHFFFAOYSA-N

Cite this record

CBID:24521 http://www.chembase.cn/molecule-24521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1,3-benzothiazole-6-carboxylic acid
IUPAC Traditional name
2-amino-1,3-benzothiazole-6-carboxylic acid
Synonyms
2-aminobenzo[d]thiazole-6-carboxylic acid
2-Amino-1,3-benzothiazole-6-carboxylic acid
CAS Number
93-85-6
332898-48-3
MDL Number
MFCD00054180
PubChem SID
160987828
PubChem CID
66740

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.565849  H Acceptors
H Donor LogD (pH = 5.5) -0.014437453 
LogD (pH = 7.4) -1.5981187  Log P 0.96392363 
Molar Refractivity 48.5586 cm3 Polarizability 19.10797 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
255 - 260°C expand Show data source
Hydrophobicity(logP)
1.843 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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