Benzothiazole-6-carboxylic acid - CAS 3622-35-3
Catalog: |
BB022911 |
Product Name: |
Benzothiazole-6-carboxylic acid |
CAS: |
3622-35-3 |
Synonyms: |
1,3-benzothiazole-6-carboxylic acid |
IUPAC Name: | 1,3-benzothiazole-6-carboxylic acid |
Description: | Benzothiazole-6-carboxylic acid (CAS# 3622-35-3) is a useful research chemical. |
Molecular Weight: | 179.20 |
Molecular Formula: | C8H5NO2S |
Canonical SMILES: | C1=CC2=C(C=C1C(=O)O)SC=N2 |
InChI: | InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11) |
InChI Key: | DMPZJACLHDWUFS-UHFFFAOYSA-N |
Boiling Point: | 387.7 ℃ at 760 mmHg |
Melting Point: | 245-251 ℃ (lit.) |
Purity: | 95 % |
Density: | 1.508 g/cm3 |
Appearance: | White to light yellow crystal powde |
MDL: | MFCD00111651 |
LogP: | 1.99450 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113248407-A | Multifunctional aromatic amine compound and preparation method and application thereof | 20210520 |
CN-113121467-A | Benzothiazole derivative and medical application thereof | 20210420 |
WO-2021191359-A1 | Monoacylglycerol lipase modulators | 20200326 |
JP-2020100667-A | Method for controlling plant diseases using phenylpyrazole compound | 20200318 |
WO-2020249064-A1 | Compounds for modulating fxr | 20190614 |
PMID | Publication Date | Title | Journal |
22259402 | 20120101 | Methyl 2-[2-(tert-but-oxy-carbonyl-amino)-1,3-benzothia-zole-6-carboxamido]-acetate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 198 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 179.00409958 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 179.00409958 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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Related Functional Groups
Carbonyl Compounds
Oxazole/Thiazole
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