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CAS 25576-40-3 3-butanoyloxy-4-trimethylammonio-butanoate molecular structure lightbox
CAS RN: 25576-40-3

3-butanoyloxy-4-trimethylammonio-butanoate

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251229 10mg In stock Inquiry
Batchno.20260126 25mg Out of stock Inquiry
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Batchno.20260316 5mg In stock Inquiry
  • Product code: starshine_CAS25576-40-3
  • Purity/Analytical Methods: >99.0%
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25576-40-3 / (3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate

Standard CAS: 25576-40-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
25576-40-3
Multi CAS
No
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
SMILES
CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChI
InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKey
QWYFHHGCZUCMBN-SECBINFHSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
57.31
TPSA
66.43

LogP / Solubility

WLOGP
-0.46
MLOGP
-0.4
XLogP3
1.2
Consensus LogP
0.11
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.45

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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