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CAS 25518-54-1 (3R)-3-dodecanoyloxy-4-trimethylammonio-butanoate molecular structure lightbox
CAS RN: 25518-54-1

(3R)-3-dodecanoyloxy-4-trimethylammonio-butanoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250312 5mg / 25mg / 100mg / 500mg Confirm by inquiry Shanghai, Chongqing, Hebei Inquiry
  • Product code: SSC-121568
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 25518-54-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

25518-54-1 / (3R)-3-dodecanoyloxy-4-(trimethylazaniumyl)butanoate

Standard CAS: 25518-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25518-54-1
Multi CAS
No
Molecular Formula
C19H37NO4
Molecular Weight
343.500000
Exact Mass
343.272259
SMILES
CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChI
InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1
InChIKey
FUJLYHJROOYKRA-QGZVFWFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.89
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
94.25
TPSA
66.43

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
5.5
Consensus LogP
3.51
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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