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CAS 143420-53-5 2-Hexenamide, 2-cyano-5-methyl- molecular structure lightbox
CAS RN: 143420-53-5

2-Hexenamide, 2-cyano-5-methyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 250g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS143420-53-5
  • Purity/Analytical Methods: >99.0%
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143420-53-5 / (E)-2-cyano-5-methylhex-2-enamide

Standard CAS: 143420-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143420-53-5
Multi CAS
No
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
SMILES
CC(C)C/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C8H12N2O/c1-6(2)3-4-7(5-9)8(10)11/h4,6H,3H2,1-2H3,(H2,10,11)/b7-4+
InChIKey
JYXALHBTQPXYHF-QPJJXVBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.35
TPSA
66.88

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
1.1
Consensus LogP
0.97
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-2.96

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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