3-Methyl-2-thiophenecarboxylic acid
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3-Methyl-2-thiophenecarboxylic acid
structure -
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CAS No:
23806-24-8
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Formula:
C6H6O2S
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Chemical Name:
3-Methyl-2-thiophenecarboxylic acid
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Synonyms:
2-Thiophenecarboxylic acid,3-methyl-;3-Methyl-2-thiophenecarboxylic acid;2-Carboxy-3-methylthiophene
- Categories:
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CAS No:
3-Methyl-2-thiophenecarboxylic acid Basic Attributes
142.18
142.18
116184
245-894-5
DTXSID20178518
2934999090
Characteristics
65.5
1.8
White to pale yellow powder.
1.3±0.1 g/cm3
144 °C
274°C at 760 mmHg
119.5±21.8 °C
1.591
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
0.0027mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
24/25
Xi
Irritant
Stable at room temperature in closed containers under normal storage and handling conditions.
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Methyl-2-thiophenecarboxylic acid Use and Manufacturing
The 3-Methyl-thiophene-2-carboxylic acid [3-(3-hydroxymethylene-2-oxo-2, 3-dihydro-1H-indole-6-carbonyl)-phenyl]-amide was prepared from 3-nitrobenzoyl chloride using the following multiple step procedure: Step 1: 3-Methyl-thiophene-2-carboxylic acid [3-(2-oxo-2, 3-dihydro-1H-indole-6-carbonyl)-phenyl]-amide.; A dry flask was charged with 3-Methyl-thiophene-2-carboxylic acid (0.500 g, 3.520 mmol) and thionyl chloride (10 mL) and allowed to stir at 79 C. for 3 h. The thionyl chloride was then removed by concentration in vacuo. The crude acid chloride was cooled to room temperature, and then dissolved in THF (35 mL). 6-(3-Amino-benzoyl)-1, 3-dihydro-indol-2-one (as prepared in Example 40, 0.888 g, 3.517 mmol) was added to the THF solution of the acid chloride, and the mixture was allowed to reflux overnight. The reaction mixture was then allowed to cool to room temperature and filtered. The solid residue was washed with 0 C. THF and collected to afford the 3-Methyl-thiophene-2-carboxylic acid [3-(2-oxo-2, 3-dihydro-1H-indole-6-carbonyl)-phenyl]-amide as a solid (0.940 g, 2.50 mmol, 71%).Example 458NN--[[mmeetthhyyll((oochixiotao)phenyl-lambda6-sulfanylidene] -5-( {3 - [(3 -methylthienyl-2- carbonyl)amino]phenyl}ethynyl)nicotinamideStep 1 N-(3-ethynylphenyl)-3-methylthiophene-2-carboxamideA dry 25mL flask was charged with General procedure: To the solution of heterocyclic acid (1 mmol) in benzene at 0C was added SOCl2 (1.5 mmol) and reaction mixture was stirred for 30 min. Solvent was evaporated and heterocyclic acid chlorides obtained were used for next step without any purification.General procedure: A five or six membered aromatic carboxylic acid 5 wasdissolved in CH2Cl2 with dropping three drop DMF. 1.5times the amount of oxalylchloride was cautiously addedinto the reaction solution at 0 C. After stirring at ambienttemperature for 3 h, the reaction mixture was concentratedunder reduced pressure to give the corresponding acidchloride intermediate 6. The remaining acid chloride weresynthesized according to the method described above with ayield of 83-92%.S1, 50g of
Used as pharmaceutical intermediate
Computed Properties
Molecular Weight:142.18
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:142.00885060
Monoisotopic Mass:142.00885060
Topological Polar Surface Area:65.5
Heavy Atom Count:9
Complexity:124
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Methyl-2-thiophenecarboxylic acid
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