Benzylmercapturic acid
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Benzylmercapturic acid
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CAS No:
19542-77-9
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Formula:
C12H15NO3S
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Chemical Name:
Benzylmercapturic acid
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Synonyms:
L-Cysteine,N-acetyl-S-(phenylmethyl)-;Alanine,N-acetyl-3-(benzylthio)-,L-;N-Acetyl-S-(phenylmethyl)-L-cysteine;Benzylmercapturic acid;S-Benzyl-N-acetyl-L-cysteine;N-Acetyl-S-benzylcysteine;S-Benzyl-N-acetylcysteine;N-Acetyl-S-benzyl-L-cysteine;S-Benzyl-(R)-mercapturic acid;(R)-2-Acetamido-3-(benzylthio)propanoic acid;26258-01-5
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CAS No:
Characteristics
91.7
1.3
1.2516 (rough estimate)
156-157 °C
506.2±50.0 °C(Predicted)
259.9ºC
1.6280 (estimate)
0-6°C
Safety Information
II
6.1(a)
1711
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R33:Danger of cumulative effects. R23/24/25:Toxic by inhalation, in contact with skin and if swallowed .
S61-S45-S36/37-S28A-S28
T
Computed Properties
Molecular Weight:253.32
XLogP3:1.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:253.07726451
Monoisotopic Mass:253.07726451
Topological Polar Surface Area:91.7
Heavy Atom Count:17
Complexity:265
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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