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Benzyl {3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phe nyl}carbamate - ≥99%, high purity , CAS No.1220910-89-3

COA

Grade & Purity:

≥99%

Cas Number: 1220910-89-3
Molecular Weight: 404.4
PubChem CID: 73014119

In stock

Item Number

B691727

Grouped product items
SKU	Size	Availability	Price	Qty
B691727-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$155.90
B691727-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$498.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyridines and derivatives
    - Subclass Phenylpyridines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Phenylpyridines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyridines
Alternative Parents	Phenylcarbamic acid esters Benzyloxycarbonyls Fluorobenzenes Aryl fluorides Tetrazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	3-phenylpyridine - Phenylcarbamic acid ester - Benzyloxycarbonyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Carbamic acid ester - Tetrazole - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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	benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]carbamate
INCHI	InChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)
InChIKey	GIBJIBYBOVNDET-UHFFFAOYSA-N
Smiles	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)NC(=O)OCC4=CC=CC=C4)F
Isomeric SMILES	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)NC(=O)OCC4=CC=CC=C4)F
PubChem CID	73014119
Molecular Weight	404.4

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	404.400 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	404.14 Da
Monoisotopic Mass	404.14 Da
Topological Polar Surface Area	94.800 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	564.000
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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