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Methyl protodioscin

CAT: 0127-BUP20868-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20868-05Size:50 mg
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CAS Number
106040-48-6
Synonyms
Smilax saponin B , NSC-698790
Purity
=98%
Smiles
COc1nc(C)nc(n1)N(C)C(=O)NS(=O)(=O)c1ccccc1C(O)=O

Chemical Information

Tribenuron

Tribenuron is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a member of benzoic acids, a methoxy-1,3,5-triazine and a N-sulfonylurea.

CAS Number106040-48-6
PubChem CID91772
IUPAC Name2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoic acid
Molecular FormulaC14H15N5O6S
Molecular Weight381.37
XLogP0.9
Topological Polar Surface Area160
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity624
SMILES
CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)
InChIKey
BQZXUHDXIARLEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tribenuron
CAS: 106040-48-6
CID: 91772
Formula: C14H15N5O6S
MW: 381.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.37
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass381.07430439
Monoisotopic Mass381.07430439
Topological Polar Surface Area160 Ų
Heavy Atom Count26
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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OM73875-01Methyl protodioscin
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A15690-50Methyl protodioscin 50mg
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