![CAS 1158970-52-5 Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1158970-52-5.gif)
CAS RN: 1158970-52-5
Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260613 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1158970-52-5
- Purity/Analytical Methods: >99.0%
1158970-52-5 / ethyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Ethyl 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate | Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester | Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-, ethyl ester
Basic Information
CAS
1158970-52-5
Multi CAS
No
Molecular Formula
C19H18BrN3O2S
Molecular Weight
432.300000
Exact Mass
431.030310
SMILES
CCOC(=O)CSC1=NN=C(N1C2=CC=C(C3=CC=CC=C32)C4CC4)Br
InChI
InChI=1S/C19H18BrN3O2S/c1-2-25-17(24)11-26-19-22-21-18(20)23(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16/h3-6,9-10,12H,2,7-8,11H2,1H3
InChIKey
IOUDSMHEYZSUQF-UHFFFAOYSA-N
Synonyms
Ethyl 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester
Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-, ethyl ester
Lesinurad Impurity H
SCHEMBL4736112
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
105.9
TPSA
57.01
LogP / Solubility
WLOGP
4.72
MLOGP
4.18
XLogP3
5.4
Consensus LogP
4.77
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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