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CAS 39133-31-8 Trimebutine molecular structure lightbox
CAS RN: 39133-31-8

Trimebutine

  • Product code: SSC-146756
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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: ≥98%
  • 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 39133-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry

39133-31-8 / [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

Standard CAS: 39133-31-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
39133-31-8
Multi CAS
Yes
Molecular Formula
C22H29NO5
Molecular Weight
387.500000
Exact Mass
387.204573
InChI
InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
InChIKey
LORDFXWUHHSAQU-UHFFFAOYSA-N

Physical Properties

Melting Point
78-82

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
108.48
TPSA
57.23

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
4
Consensus LogP
3.68
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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