Benzothiazole-2-carboxylic Acid - CAS 3622-04-6
Catalog: |
BB022908 |
Product Name: |
Benzothiazole-2-carboxylic Acid |
CAS: |
3622-04-6 |
Synonyms: |
1,3-benzothiazole-2-carboxylic acid; 1,3-benzothiazole-2-carboxylic acid |
IUPAC Name: | 1,3-benzothiazole-2-carboxylic acid |
Description: | Benzothiazole-2-carboxylic Acid (CAS# 3622-04-6) is a useful research chemical. |
Molecular Weight: | 179.20 |
Molecular Formula: | C8H5NO2S |
Canonical SMILES: | C1=CC=C2C(=C1)N=C(S2)C(=O)O |
InChI: | InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11) |
InChI Key: | UUVDQMYRPUHXPB-UHFFFAOYSA-N |
Boiling Point: | 378.5 °C at 760 mmHg |
Density: | 1.508 g/cm3 |
MDL: | MFCD18064648 |
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-112209930-A | Istradefylline derivative and preparation method and application thereof | 20201023 |
CN-111812229-A | Analysis method for measuring 2-methylbenzothiazole in soil/sediment through gas chromatography-mass spectrometry | 20200619 |
WO-2020210785-A1 | D3 receptor agonist compounds; methods of preparation; intermediates thereof; and methods of use thereof | 20190412 |
CN-109608415-A | Thiazole carboxamides class compound and its synthesis and application | 20190121 |
CN-109608415-B | Thiazole methanamide compound and synthesis and application thereof | 20190121 |
PMID | Publication Date | Title | Journal |
19385614 | 20090528 | Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes | Journal of medicinal chemistry |
15771442 | 20050324 | In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design | Journal of medicinal chemistry |
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: | 2.1 |
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