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methyl 5-bromo-1H-indole-7-carboxylate - 97%, high purity
Discover methyl 5-bromo-1H-indole-7-carboxylate by Aladdin Scientific in 97% for only $1,752.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
860624-89-1 | Methyl 5-bromoindole-7-carboxylate | methyl 5-bromo-1H-indole-7-carboxylate | 5-Bromo indole-7-carboxylic acid methyl ester | MFCD08062511 | 5-Bromoindole-7-carboxylic acid methyl ester | 1H-Indole-7-carboxylicacid, 5-bromo-, methyl ester | 1H-Indole-7-ca
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Halobenzoic acids and derivatives
Direct Parent
3-halobenzoic acids and derivatives
Alternative Parents
Indoles Aryl bromides Vinylogous amides Pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3-halobenzoic acid or derivatives - Indole - Indole or derivatives - Aryl bromide - Aryl halide - Pyrrole - Heteroaromatic compound - Methyl ester - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene 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
methyl 5-bromo-1H-indole-7-carboxylate
INCHI
InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-7(11)4-6-2-3-12-9(6)8/h2-5,12H,1H3
InChIKey
YSFZPMNRVJTVIV-UHFFFAOYSA-N
Smiles
COC(=O)C1=C2C(=CC(=C1)Br)C=CN2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
254.080 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
252.974 Da
Monoisotopic Mass
252.974 Da
Topological Polar Surface Area
42.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
234.000
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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