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CAS 46413-66-5 3-(4-BROMOPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 46413-66-5

3-(4-BROMOPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID

  • Product code: SSC-153844
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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: ≥97%
  • 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 46413-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

46413-66-5 / 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid

Standard CAS: 46413-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
46413-66-5
Multi CAS
Yes
Molecular Formula
BC10H7O2Rn2
Molecular Weight
267.080000
Exact Mass
265.969090
InChI
InChI=1S/C10H7BrN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
InChIKey
QEOVHDPWTQAMLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.68
TPSA
65.98

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.4
Consensus LogP
2.39
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.55

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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