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CAS 39077-59-3 2-Propenenitrile,3-(2-pyridinyl)-,(2E)-(9CI) molecular structure lightbox
CAS RN: 39077-59-3

2-Propenenitrile,3-(2-pyridinyl)-,(2E)-(9CI)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250203 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS39077-59-3
  • Purity/Analytical Methods: >99.0%
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39077-59-3 / (E)-3-pyridin-2-ylprop-2-enenitrile

Standard CAS: 39077-59-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39077-59-3
Multi CAS
Yes
Molecular Formula
C8H6N2
Molecular Weight
130.150000
Exact Mass
130.053098
InChI
InChI=1S/C8H6N2/c9-6-3-5-8-4-1-2-7-10-8/h1-5,7H/b5-3+
InChIKey
ZIMQURWVGPGVMM-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.88
TPSA
36.68

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1
Consensus LogP
1.35
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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