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3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride - 95%, high purity , CAS No.188416-20-8

COA

Grade & Purity:

≥95%

Cas Number: 188416-20-8
Molecular Weight: 420.22
PubChem CID: 46941602

In stock

Item Number

C191778

Grouped product items
SKU	Size	Availability	Price	Qty
C191778-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$406.90
C191778-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,216.90

Discover 3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride by Aladdin Scientific in 95% for only $406.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	188416-20-8 \| 3-(6-CHLORO-5-FLUOROPYRIMIDIN-4-YL)-2-(2,4-DIFLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-2-OL HYDROCHLORIDE \| 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride \| (alphaR,betaR)-rel-6-Chloro-
Specifications & Purity	≥95%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylpropanes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Halopyrimidines Fluorobenzenes Aryl fluorides Aryl chlorides Triazoles Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpropane - Fluorobenzene - Halobenzene - Halopyrimidine - Aryl chloride - Aryl fluoride - Aryl halide - Pyrimidine - Heteroaromatic compound - Azole - 1,2,4-triazole - Tertiary alcohol - Azacycle - Organoheterocyclic compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic alcohol - Hydrochloride - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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	3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
INCHI	InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H
InChIKey	ISUMRMYBGZGUMY-UHFFFAOYSA-N
Smiles	CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.Cl
Isomeric SMILES	CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.Cl
Molecular Weight	420.22
Reaxy-Rn	21692467
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21692467&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	420.200 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	419.053 Da
Monoisotopic Mass	419.053 Da
Topological Polar Surface Area	76.700 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	481.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

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