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CAS 877825-75-7 3-PYRIDIN-3-YL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 877825-75-7

3-PYRIDIN-3-YL-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-198061
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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 877825-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

877825-75-7 / 2,2,2-trifluoroethyl N-(pyridin-3-ylmethyl)carbamate

Standard CAS: 877825-75-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
877825-75-7
Multi CAS
Yes
Molecular Formula
C9F3H9N2O2
Molecular Weight
234.170000
Exact Mass
234.061612
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)6-16-8(15)14-5-7-2-1-3-13-4-7/h1-4H,5-6H2,(H,14,15)
InChIKey
YJZSMWCMUOTQBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.48
TPSA
51.22

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

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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