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CAS 17876-90-3 3-(TRIMETHYLSILYL)ANISOLE molecular structure lightbox
CAS RN: 17876-90-3

3-(TRIMETHYLSILYL)ANISOLE

  • Product code: SSC-079553
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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 17876-90-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

17876-90-3 / (3-methoxyphenyl)-trimethylsilane

Standard CAS: 17876-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17876-90-3
Multi CAS
No
Molecular Formula
C10H16OSi
Molecular Weight
180.320000
Exact Mass
180.097042
SMILES
COC1=CC(=CC=C1)[Si](C)(C)C
InChI
InChI=1S/C10H16OSi/c1-11-9-6-5-7-10(8-9)12(2,3)4/h5-8H,1-4H3
InChIKey
JNMGPIRHEVSHJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.97
TPSA
9.23

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
2.24
Consensus LogP
2.15
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.23

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
1.5

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