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Methyl 5-amino-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate - ≥97%, high purity , CAS No.918321-20-7

COA

Grade & Purity:

≥97%

Cas Number: 918321-20-7
Molecular Weight: 223.21
PubChem CID: 59365496

In stock

Item Number

M734430

Grouped product items
SKU	Size	Availability	Price
M734430-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$36.90
M734430-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$81.90
M734430-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$360.90
M734430-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,563.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 3-halobenzoic acids and derivatives

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	Benzimidazoles N-substituted imidazoles Aryl fluorides Vinylogous amides Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3-halobenzoic acid or derivatives - Benzimidazole - Aryl fluoride - Aryl halide - N-substituted imidazole - Azole - Heteroaromatic compound - Vinylogous amide - Methyl ester - Imidazole - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen 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
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
INCHI	InChI=1S/C10H10FN3O2/c1-14-4-13-9-6(14)3-5(10(15)16-2)8(12)7(9)11/h3-4H,12H2,1-2H3
InChIKey	LDEVURKKVDBRLD-UHFFFAOYSA-N
Smiles	CN1C=NC2=C1C=C(C(=C2F)N)C(=O)OC
Isomeric SMILES	CN1C=NC2=C1C=C(C(=C2F)N)C(=O)OC
PubChem CID	59365496
Molecular Weight	223.21

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	223.200 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	223.076 Da
Monoisotopic Mass	223.076 Da
Topological Polar Surface Area	70.100 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	289.000
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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