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CAS 926258-29-9 4-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 926258-29-9

4-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)BENZOIC ACID

  • Product code: SSC-206424
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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 926258-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

926258-29-9 / 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid

Standard CAS: 926258-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
926258-29-9
Multi CAS
No
Molecular Formula
BC12H11O2Rn2
Molecular Weight
295.130000
Exact Mass
294.000390
InChI
InChI=1S/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKey
XBWZVHNQPHRSAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.7
TPSA
55.12

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

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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