3-Acetylthio-2-methylpropanoic acid
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3-Acetylthio-2-methylpropanoic acid
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CAS No:
33325-40-5
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Formula:
C6H10O3S
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Chemical Name:
3-Acetylthio-2-methylpropanoic acid
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Synonyms:
3-(acetylthio)-2-methyl-propanoicaci;3-ACETYLTHIO-2-METHYLPROPANOIC ACID;BETA-ACETYLMERCAPTOISOBUTYRIC ACID;DL-BETA-ACETYLTHIO-ALPHA-METHYLPROPIONIC ACID;3-Acetylthioisobutylic acid;3-ACETYLSULFUR-2-METHYLPROPIONIC ACID;3-acetylthioisobutyric acid;3-Mercapto-2-methylpropionic acid acetate
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CAS No:
Description
White Solid
Distil the acid under high vacuum and recrystallise it from *C6H6. [Fredga & Mastersson Chem Abstr 38 3616 1944.]
3-Acetylthio-2-methylpropanoic acid Basic Attributes
162.21
162.21
251-458-5
TSCA listed
White to Off-White
2930909899
Characteristics
79.7
0.98680
White solid
1.213±0.06 g/cm3(Predicted)
55-57°C
276.5±23.0 °C(Predicted)
121ºC
-20°C Freezer
4.22±0.10(Predicted)
-20°C Freezer
Safety Information
Xi
Xi
P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, P501
H314
|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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.|Danger|H314 (95.35%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 43 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Acetylthio-2-methylpropanoic acid Use and Manufacturing
3-Acetylthio-2-methylpropionic acid is a key intermediate for Captopril (C175750) and other hypertension drugs.
Propanoic acid, 3-(acetylthio)-2-methyl-: INACTIVE
Computed Properties
Molecular Weight:162.21
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:162.03506535
Monoisotopic Mass:162.03506535
Topological Polar Surface Area:79.7
Heavy Atom Count:10
Complexity:144
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Acetylthio-2-methylpropanoic acid
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