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Benzoyl Leuco Methylene Blue - 96%, high purity , CAS No.1249-97-4
Basic Description
Synonyms
10-Benzoyl-3,7-bis(dimethylamino)-10H-phenothiazine | N-benzoylleuco methylene blue | 4-aminomethylbenzylalcohol | Benzoylleucomethyleneblue | B0207 | N-Benzoylleucomethylene Blue | Benzoylleukomethylene blue | Methanone, [3,7-bis(dimethylamino)-10H-pheno
Specifications & Purity
≥96%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazines
Subclass
Phenothiazines
Intermediate Tree Nodes
Not available
Direct Parent
Phenothiazines
Alternative Parents
Diarylthioethers Benzamides Dialkylarylamines Benzoyl derivatives 1,4-thiazines Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenothiazine - Diarylthioether - Benzamide - Benzoic acid or derivatives - Aryl thioether - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Para-thiazine - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Thioether - Carboxylic acid derivative - Organic oxygen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[3,7-bis(dimethylamino)phenothiazin-10-yl]-phenylmethanone
INCHI
InChI=1S/C23H23N3OS/c1-24(2)17-10-12-19-21(14-17)28-22-15-18(25(3)4)11-13-20(22)26(19)23(27)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKey
ZKURGBYDCVNWKH-UHFFFAOYSA-N
Smiles
CN(C)C1=CC2=C(C=C1)N(C3=C(S2)C=C(C=C3)N(C)C)C(=O)C4=CC=CC=C4
Isomeric SMILES
CN(C)C1=CC2=C(C=C1)N(C3=C(S2)C=C(C=C3)N(C)C)C(=O)C4=CC=CC=C4
Molecular Weight
389.52
Reaxy-Rn
48057
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48057&ln=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
198 °C
Molecular Weight
389.500 g/mol
XLogP3
4.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
389.156 Da
Monoisotopic Mass
389.156 Da
Topological Polar Surface Area
52.100 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
516.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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