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kb-NB77-78 - 10mM in DMSO, high purity , CAS No.1350622-33-1
Basic Description
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
kb-NB77-78 is an analog of CID797718. However, it shows no inhibitory activty towards PKD1.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
1-benzopyrans
Intermediate Tree Nodes
Not available
Direct Parent
Chromenopyridines
Alternative Parents
Coumarins and derivatives Secondary alkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Trialkylheterosilanes Heteroaromatic compounds Lactones Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chromenopyridine - Coumarin - Pyranone - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Pyran - Trialkylheterosilane - Heteroaromatic compound - Lactone - Organoheterosilane - Oxacycle - Azacycle - Organic metalloid salt - Secondary amine - Amine - Organosilicon compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.
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.
Product Properties
ALogP
4.871
hba_count
3
HBD Count
1
Rotatable Bond
3
Names and Identifiers
IUPAC Name
9-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
INCHI
InChI=1S/C18H25NO3Si/c1-18(2,3)23(4,5)22-12-8-9-15-14(11-12)13-7-6-10-19-16(13)17(20)21-15/h8-9,11,19H,6-7,10H2,1-5H3
InChIKey
UNMWMPXUIXEQJZ-UHFFFAOYSA-N
Smiles
CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1)OC(=O)C3=C2CCCN3
Isomeric SMILES
CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1)OC(=O)C3=C2CCCN3
Molecular Weight
331.48
Reaxy-Rn
22631629
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22631629&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
66
DMSO(mM) Max Solubility
199.107035115241
Water(mg / mL) Max Solubility
＜1
Molecular Weight
331.500 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
331.16 Da
Monoisotopic Mass
331.16 Da
Topological Polar Surface Area
47.600 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
521.000
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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