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CAS 5459-58-5 Butyl Cyanoacetate molecular structure lightbox
CAS RN: 5459-58-5

Butyl Cyanoacetate

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260309 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251021 5g Out of stock 8-10 business days Inquiry
  • Product code: ICTC0440
  • Purity/Analytical Methods: >98.0%(GC)
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5459-58-5 / tert-butyl 2-cyanoacetate

Standard CAS: 5459-58-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5459-58-5
Multi CAS
Yes
Molecular Formula
C7H11NO2
Molecular Weight
141.170000
Exact Mass
141.078979
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
InChIKey
BFNYNEMRWHFIMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.07
TPSA
50.09

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1
Consensus LogP
1.11
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-2.7

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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