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CAS 887591-40-4 3-(4-MORPHOLIN-4-YL-PHENYL)-3-OXO-PROPIONITRILE molecular structure lightbox
CAS RN: 887591-40-4

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS887591-40-4
  • Purity/Analytical Methods: >99.0%
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887591-40-4 / 3-(4-morpholin-4-ylphenyl)-3-oxopropanenitrile

Standard CAS: 887591-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887591-40-4
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c14-6-5-13(16)11-1-3-12(4-2-11)15-7-9-17-10-8-15/h1-4H,5,7-10H2
InChIKey
AJYOOGLCCLWWSA-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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