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CAS 4786-24-7 3-METHYLCROTONONITRILE molecular structure lightbox
CAS RN: 4786-24-7

3-METHYLCROTONONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260110 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS4786-24-7
  • Purity/Analytical Methods: >99.0%
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4786-24-7 / 3-methylbut-2-enenitrile

Standard CAS: 4786-24-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4786-24-7
Multi CAS
Yes
Molecular Formula
C5H7N
Molecular Weight
81.120000
Exact Mass
81.057849
InChI
InChI=1S/C5H7N/c1-5(2)3-4-6/h3H,1-2H3
InChIKey
AUGKLUNRHYPDAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
Molar refractivity
25.04
TPSA
23.79

LogP / Solubility

WLOGP
1.48
MLOGP
1.28
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-2.17

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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