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CAS 312307-38-3 2-[2-(2-Fluorophenyl)-2-oxoethyl]propanedinitrile molecular structure lightbox
CAS RN: 312307-38-3

2-[2-(2-Fluorophenyl)-2-oxoethyl]propanedinitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251213 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS312307-38-3
  • Purity/Analytical Methods: >99.0%
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312307-38-3 / 2-[2-(2-fluorophenyl)-2-oxoethyl]propanedinitrile

Standard CAS: 312307-38-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
312307-38-3
Multi CAS
No
Molecular Formula
C11FH7N2O
Molecular Weight
202.180000
Exact Mass
202.054241
InChI
InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11(15)5-8(6-13)7-14/h1-4,8H,5H2
InChIKey
NOUFLZSMHQHSHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
50.06
TPSA
64.65

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.3
Consensus LogP
1.72
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.49

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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