2-chloro-1,3-benzothiazole-6-carboxylic acid - CAS 3855-95-6
Catalog: |
BB023703 |
Product Name: |
2-chloro-1,3-benzothiazole-6-carboxylic acid |
CAS: |
3855-95-6 |
Synonyms: |
2-chloro-1,3-benzothiazole-6-carboxylic acid; 2-chloro-1,3-benzothiazole-6-carboxylic acid |
IUPAC Name: | 2-chloro-1,3-benzothiazole-6-carboxylic acid |
Description: | 2-chloro-1,3-benzothiazole-6-carboxylic acid (CAS# 3855-95-6) is a useful research chemical. |
Molecular Weight: | 213.64 |
Molecular Formula: | C8H4ClNO2S |
Canonical SMILES: | C1=CC2=C(C=C1C(=O)O)SC(=N2)Cl |
InChI: | InChI=1S/C8H4ClNO2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H,11,12) |
InChI Key: | QLAKWSXVXQRGDB-UHFFFAOYSA-N |
Boiling Point: | 398.2 °C at 760 mmHg |
Density: | 1.634 g/cm3 |
MDL: | MFCD08689736 |
LogP: | 2.64790 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113121467-A | Benzothiazole derivative and medical application thereof | 20210420 |
US-10689391-B2 | Isoxazole analogs as FXR agonists and methods of use thereof | 20171212 |
US-2019194216-A1 | Isoxazole analogs as fxr agonists and methods of use thereof | 20171212 |
WO-2019118571-A1 | Isoxazole analogs as fxr agonists and methods of use thereof | 20171212 |
US-10246439-B2 | Apoptosis signal-regulating kinase 1 inhibitors and methods of use thereof | 20170525 |
Complexity: | 226 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 212.9651272 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 212.9651272 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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