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CAS 299405-26-8 [4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid molecular structure lightbox
CAS RN: 299405-26-8

[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

  • Product code: SSC-133328
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 299405-26-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

299405-26-8 / 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

Standard CAS: 299405-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
299405-26-8
Multi CAS
No
Molecular Formula
BC7H6N2O2Rf3
Molecular Weight
287.030000
Exact Mass
285.956470
InChI
InChI=1S/C7H6BrF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)
InChIKey
DHXFUPHNMRHCSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.3
TPSA
55.12

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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