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CAS 64681-36-3 (3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate molecular structure lightbox
CAS RN: 64681-36-3

(3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS64681-36-3
  • Purity/Analytical Methods: >99.0%
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64681-36-3 / (3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

Standard CAS: 64681-36-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
64681-36-3
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
InChI
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1
InChIKey
WURBQCVBQNMUQT-OLKPEBQYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
61.83
TPSA
66.43

LogP / Solubility

WLOGP
-0.29
MLOGP
-0.25
XLogP3
1.6
Consensus LogP
0.35
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.35
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)
-4.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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