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CAS 885-94-9 Ethyl 1-phenyl-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 885-94-9

Ethyl 1-phenyl-1H-pyrazole-4-carboxylate

  • Product code: SSC-199211
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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: 5g
  • 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 885-94-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

885-94-9 / ethyl 1-phenylpyrazole-4-carboxylate

Standard CAS: 885-94-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
885-94-9
Multi CAS
Yes
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
InChI
InChI=1S/C12H12N2O2/c1-2-16-12(15)10-8-13-14(9-10)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKey
UBIULDHICQCHJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
59.52
TPSA
44.12

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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