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CAS 887591-28-8 3-(3-MORPHOLIN-4-YL-PHENYL)-3-OXO-PROPIONITRILE molecular structure lightbox
CAS RN: 887591-28-8

3-(3-MORPHOLIN-4-YL-PHENYL)-3-OXO-PROPIONITRILE

  • Product code: SSC-200404
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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 887591-28-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

887591-28-8 / 3-(3-morpholin-4-ylphenyl)-3-oxopropanenitrile

Standard CAS: 887591-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887591-28-8
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c14-5-4-13(16)11-2-1-3-12(10-11)15-6-8-17-9-7-15/h1-3,10H,4,6-9H2
InChIKey
BVIYQRQIFHQBSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.03
TPSA
53.33

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.2
Consensus LogP
1.42
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately 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)
-2.97

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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