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1,3-Dihydro-4-(2-hydroxyphenyl)-2H-1,5-benzodiazepin-2-one - 97%, high purity , CAS No.61487-06-7
Basic Description
Synonyms
CCG-324012 | MFCD01961197 | DTXSID50425486 | Oprea1_103028 | (E)-4-(2-Hydroxyphenyl)-1H-benzo[b][1,4]diazepin-2(3H)-one | STL470139 | Oprea1_364652 | SCHEMBL45369 | 1,3-Dihydro-4-(2-hydroxyphenyl)-2H-1,5-benzodiazepin-2-one, 97% | 1,3-Dihydro-4-(2-hydroxy
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodiazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzodiazepines
Alternative Parents
1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 1,4-diazepines Benzene and substituted derivatives Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzodiazepine - Para-diazepine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Ketimine - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Imine - Organic nitrogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
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
4-(2-hydroxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
INCHI
InChI=1S/C15H12N2O2/c18-14-8-4-1-5-10(14)13-9-15(19)17-12-7-3-2-6-11(12)16-13/h1-8,18H,9H2,(H,17,19)
InChIKey
HUFCCRRBLQYUTK-UHFFFAOYSA-N
Smiles
C1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3O
Isomeric SMILES
C1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3O
WGK Germany
3
Molecular Weight
252.27
Reaxy-Rn
663892
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=663892&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
252.270 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
252.09 Da
Monoisotopic Mass
252.09 Da
Topological Polar Surface Area
61.700 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
380.000
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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