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CAS 312313-96-5 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)benzoicacid molecular structure lightbox
CAS RN: 312313-96-5

3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)benzoicacid

  • Product code: SSC-136506
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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: 0.25g
  • 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 312313-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

312313-96-5 / 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]benzoic acid

Standard CAS: 312313-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
312313-96-5
Multi CAS
No
Molecular Formula
BC11H8O4Rn3
Molecular Weight
326.100000
Exact Mass
324.969820
InChI
InChI=1S/C11H8BrN3O4/c12-9-6-14(13-10(9)15(18)19)5-7-2-1-3-8(4-7)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKey
PTVZYXWOKWFGKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.08
TPSA
98.26

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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