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CAS 502-54-5 MONOCAPRYLIN molecular structure lightbox
CAS RN: 502-54-5

MONOCAPRYLIN

  • Product code: SSC-156612
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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: 1g
  • 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 502-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

502-54-5 / 2,3-dihydroxypropyl octanoate

Standard CAS: 502-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
502-54-5
Multi CAS
No
Molecular Formula
C11H22O4
Molecular Weight
218.290000
Exact Mass
218.151809
InChI
InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
InChIKey
GHBFNMLVSPCDGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.43
TPSA
66.76

LogP / Solubility

WLOGP
1.24
MLOGP
1.1
XLogP3
2
Consensus LogP
1.45
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-3.17

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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