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CAS 39581-21-0 N1-BUTYL-2-CYANOACETAMIDE molecular structure lightbox
CAS RN: 39581-21-0

N1-BUTYL-2-CYANOACETAMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250503 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS39581-21-0
  • Purity/Analytical Methods: >99.0%
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39581-21-0 / 2-cyanohexanamide

Standard CAS: 39581-21-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39581-21-0
Multi CAS
Yes
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
InChI
InChI=1S/C7H12N2O/c1-2-3-6-9-7(10)4-5-8/h2-4,6H2,1H3,(H,9,10)
InChIKey
MGZNARROBKPUST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.82
TPSA
66.88

LogP / Solubility

WLOGP
0.8
MLOGP
0.7
XLogP3
1
Consensus LogP
0.83
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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