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CAS 185411-12-5 METHYL 3-(TRIMETHYLSILYL)-4-PENTENOATE molecular structure lightbox
CAS RN: 185411-12-5

METHYL 3-(TRIMETHYLSILYL)-4-PENTENOATE

  • Product code: SSC-085814
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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: 25g
  • Available purity: ≥97%
  • 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 185411-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

185411-12-5 / methyl 3-trimethylsilylpent-4-enoate

Standard CAS: 185411-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185411-12-5
Multi CAS
No
Molecular Formula
C9H18O2Si
Molecular Weight
186.320000
Exact Mass
186.107606
SMILES
COC(=O)CC(C=C)[Si](C)(C)C
InChI
InChI=1S/C9H18O2Si/c1-6-8(12(3,4)5)7-9(10)11-2/h6,8H,1,7H2,2-5H3
InChIKey
DJXDHDYQDMVTPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
53.93
TPSA
26.3

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.44
Consensus LogP
2.34
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
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)
-2.12

Drug-likeness / Medicinal Chemistry

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

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