3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

Name: 3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride
Brand: ChemScene
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CAS No. 188416-20-8
Cat. No. CS-0449372
Purity≥98%
MDL No.MFCD11113103

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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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|CS-0449372

Structure of 188416-20-8

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General Information

CAS No. 188416-20-8
Cat. No. CS-0449372
Purity ≥98%
MDL No. MFCD11113103
Storage -20°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₆H₁₄Cl₂F₃N₅O
Molecular Weight 420.22
Synonym(s) (2R,3S/2S,3R)-3-(4-chloro-5-fluoropyrimidin-6-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol Hydrochloride
SMILES CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.Cl

Synthesis

Route1
- 188416-28-6
- 86404-63-9
- ~50%
- 188416-20-8
References
- DONGKOOK PHARMACEUTICAL CO., LTD.; KWON, Hyuk Chul; RHO, Man Dong; CHA, Kyung Hoi Patent: WO2011/96697 A2, 2011 ; Location in patent: Page/Page column 15-16 ;
Route2
- 188416-28-6
- 86404-63-9
- ~49%
- 188416-20-8
References
- DONGKOOK PHARMACEUTICAL CO., LTD.; KWON, Hyuk Chul; RHO, Man Dong; CHA, Kyung Hoi Patent: WO2011/96697 A2, 2011 ; Location in patent: Page/Page column 15-16 ;

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 76.72
LogP 3.2521
H_Acceptors 6
H_Donors 1
Rotatable_Bonds 5

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Chloride

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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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

CAS No. 188416-20-8

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