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2-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid - 97%, high purity , CAS No.1060816-55-8
Basic Description
Synonyms
2-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid | 1060816-55-8 | MFCD13189412 | 2-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylicacid | DTXSID70743659 | AKOS016006037 | PB21288 | AS-50998 | SY240696 | CS-0051925 | P11638 | A895863
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolopyrimidines
Subclass
Pyrrolo[2,3-d]pyrimidines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolo[2,3-d]pyrimidines
Alternative Parents
Pyrrole carboxylic acids 2-halopyrimidines Substituted pyrroles Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolo[2,3-d]pyrimidine - Pyrrole-3-carboxylic acid or derivatives - Pyrrole-3-carboxylic acid - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Substituted pyrrole - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
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
2-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
INCHI
InChI=1S/C7H4ClN3O2/c8-7-10-1-3-4(6(12)13)2-9-5(3)11-7/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
DCNOQQZEOOJBGQ-UHFFFAOYSA-N
Smiles
C1=C(C2=CN=C(N=C2N1)Cl)C(=O)O
Isomeric SMILES
C1=C(C2=CN=C(N=C2N1)Cl)C(=O)O
PubChem CID
70700866
Molecular Weight
197.58
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
197.580 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
196.999 Da
Monoisotopic Mass
196.999 Da
Topological Polar Surface Area
78.900 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
226.000
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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