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CAS 854700-38-2 2-(4-NITRO-PHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 854700-38-2

2-(4-NITRO-PHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-193876
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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 854700-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

854700-38-2 / ethyl 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate

Standard CAS: 854700-38-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854700-38-2
Multi CAS
Yes
Molecular Formula
C12H11N3O4
Molecular Weight
261.230000
Exact Mass
261.074956
InChI
InChI=1S/C12H11N3O4/c1-2-19-12(16)11-7-10(13-14-11)8-3-5-9(6-4-8)15(17)18/h3-7H,2H2,1H3,(H,13,14)
InChIKey
XRUYCGGHAQQEFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.63
TPSA
98.12

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.12
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-2.78

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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