1,2-benzisothiazole-3-carboxylic acid - CAS 40991-34-2
Catalog: |
BB024742 |
Product Name: |
1,2-benzisothiazole-3-carboxylic acid |
CAS: |
40991-34-2 |
Synonyms: |
1,2-benzothiazole-3-carboxylic acid; 1,2-benzothiazole-3-carboxylic acid |
IUPAC Name: | 1,2-benzothiazole-3-carboxylic acid |
Description: | 1,2-benzisothiazole-3-carboxylic acid (CAS# 40991-34-2) is a useful research chemical. |
Molecular Weight: | 179.20 |
Molecular Formula: | C8H5NO2S |
Canonical SMILES: | C1=CC=C2C(=C1)C(=NS2)C(=O)O |
InChI: | InChI=1S/C8H5NO2S/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11) |
InChI Key: | KTORKRBAIRTBCP-UHFFFAOYSA-N |
Boiling Point: | 279.7 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.508 g/cm3 |
LogP: | 1.99450 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2020102303-A1 | Monoacylglycerol Lipase Modulators | 20180928 |
WO-2020065613-A1 | Monoacylglycerol lipase modulators | 20180928 |
TW-202028198-A | Monoacylglycerol lipase modulators | 20180928 |
EP-3856178-A1 | Monoacylglycerol lipase modulators | 20180928 |
KR-20210069080-A | monoacylglycerol lipase modulator | 20180928 |
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: | 2.2 |
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