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CAS 6963-62-8 1H-Pyrazole-3-carboxylic acid, 4-phenyl-, ethyl ester molecular structure lightbox
CAS RN: 6963-62-8

1H-Pyrazole-3-carboxylic acid, 4-phenyl-, ethyl ester

  • Product code: SSC-179343
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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 6963-62-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

6963-62-8 / ethyl 4-phenyl-1H-pyrazole-5-carboxylate

Standard CAS: 6963-62-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6963-62-8
Multi CAS
Yes
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
InChI
InChI=1S/C12H12N2O2/c1-2-16-12(15)11-10(8-13-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)
InChIKey
BQUUXGPEWAUSLS-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
3
H-bond donors
1
Molar refractivity
59.98
TPSA
54.98

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.44

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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