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CAS 58706-66-4 2-OXOCYCLOHEXANECARBONITRILE molecular structure lightbox
CAS RN: 58706-66-4

2-OXOCYCLOHEXANECARBONITRILE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS58706-66-4
  • Purity/Analytical Methods: >99.0%
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58706-66-4 / 3-[acetyl(methyl)amino]propanoic acid

Standard CAS: 58706-66-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58706-66-4
Multi CAS
Yes
Molecular Formula
C6H11NO3
Molecular Weight
145.160000
Exact Mass
145.073893
InChI
InChI=1S/C6H11NO3/c1-5(8)7(2)4-3-6(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKey
CUAUMKXJKVIJHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.56
TPSA
57.61

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.06
XLogP3
-0.8
Consensus LogP
-0.31
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very 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)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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