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CL-243214 - 10mM in DMSO, high purity , CAS No.333785-55-0
Basic Description
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Mycobacterium tuberculosis shikimate kinase inhibitors
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Benzodiazines
Intermediate Tree Nodes
Not available
Direct Parent
Quinazolines
Alternative Parents
2-Thiopyrimidines Pyrimidones Pyrimidinethiones Benzenoids Vinylogous amides Furans Heteroaromatic compounds Lactams Thioureas Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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.
Names and Identifiers
IUPAC Name
3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
INCHI
InChI=1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18)
InChIKey
DZUDSAYOEVFSAS-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3
Isomeric SMILES
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3
Molecular Weight
258.3
Reaxy-Rn
26661053
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26661053&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
258.300 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
258.046 Da
Monoisotopic Mass
258.046 Da
Topological Polar Surface Area
77.600 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
361.000
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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