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CAS 923230-33-5 (1-METHYL-4-OXO-1,4-DIHYDRO-5H-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ACETIC ACID molecular structure lightbox
CAS RN: 923230-33-5

(1-METHYL-4-OXO-1,4-DIHYDRO-5H-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ACETIC ACID

  • Product code: SSC-205942
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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 923230-33-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

923230-33-5 / 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

Standard CAS: 923230-33-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
923230-33-5
Multi CAS
Yes
Molecular Formula
C14H15CLFN3O
Molecular Weight
295.740000
Exact Mass
295.088768
InChI
InChI=1S/C14H15ClFN3O/c15-9-14(20)19-7-5-18(6-8-19)13(10-17)11-1-3-12(16)4-2-11/h1-4,13H,5-9H2
InChIKey
DYGLZTYBUDFDHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.63
TPSA
47.34

LogP / Solubility

WLOGP
1.77
MLOGP
1.57
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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