2-Bromo-4-methylthiazole-5-carboxylic acid - CAS 40003-41-6
Catalog: |
BB024252 |
Product Name: |
2-Bromo-4-methylthiazole-5-carboxylic acid |
CAS: |
40003-41-6 |
Synonyms: |
2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid |
IUPAC Name: | 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid |
Description: | 2-Bromo-4-methylthiazole-5-carboxylic acid (CAS# 40003-41-6) is a heterocyclic building block used for the preparation of various chemicals. It is used in the synthesis of new azole Antifungals. |
Molecular Weight: | 222.06 |
Molecular Formula: | C5H4BrNO2S |
Canonical SMILES: | CC1=C(SC(=N1)Br)C(=O)O |
InChI: | InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9) |
InChI Key: | HMSQZHBSTZZNGI-UHFFFAOYSA-N |
Boiling Point: | 349.5 °C at 760 mmHg |
Melting Point: | 153 °C |
Purity: | 95 % |
Density: | 1.895 g/cm3 |
Appearance: | White to tan powder |
MDL: | MFCD03822128 |
LogP: | 1.91220 |
GHS Hazard Statement: | H317 (95.12%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021002473-A1 | Nrf2-activating compound | 20190703 |
CN-109734712-A | The pyrrolidine derivative and application thereof that aryl or heteroaryl replace | 20190130 |
WO-2020085493-A1 | Novel indazole compound or salt thereof | 20181026 |
TW-202029960-A | Novel indazole compound or its salt | 20181026 |
EP-3871673-A1 | Novel indazole compound or salt thereof | 20181026 |
Complexity: | 155 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 220.91461 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 220.91461 |
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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