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CAS 877825-68-8 [4-(CHLOROACETYL)PIPERAZIN-1-YL](4-FLUOROPHENYL)ACETONITRILE molecular structure lightbox
CAS RN: 877825-68-8

[4-(CHLOROACETYL)PIPERAZIN-1-YL](4-FLUOROPHENYL)ACETONITRILE

  • Product code: SSC-198060
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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 877825-68-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

877825-68-8 / 3-methyl-3-propan-2-yloxolane-2,5-dione

Standard CAS: 877825-68-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
877825-68-8
Multi CAS
Yes
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
InChI
InChI=1S/C8H12O3/c1-5(2)8(3)4-6(9)11-7(8)10/h5H,4H2,1-3H3
InChIKey
CRWBPFAFNCRLIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.66
TPSA
43.37

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
1.3
Consensus LogP
1.13
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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