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CAS 895134-29-9 3-(Benzyloxy)-6-(((tert-butyldimethylsilyl)oxy)methyl)-4-oxo-4H-pyran-2-carboxylic acid molecular structure lightbox
CAS RN: 895134-29-9

3-(Benzyloxy)-6-(((tert-butyldimethylsilyl)oxy)methyl)-4-oxo-4H-pyran-2-carboxylic acid

  • Product code: SSC-201507
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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 895134-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

895134-29-9 / 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carboxylic acid

Standard CAS: 895134-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
895134-29-9
Multi CAS
No
Molecular Formula
C20H26O6Si
Molecular Weight
390.500000
Exact Mass
390.149865
InChI
InChI=1S/C20H26O6Si/c1-20(2,3)27(4,5)25-13-15-11-16(21)17(18(26-15)19(22)23)24-12-14-9-7-6-8-10-14/h6-11H,12-13H2,1-5H3,(H,22,23)
InChIKey
SPLBCUGMOHNHOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.7
TPSA
85.97

LogP / Solubility

WLOGP
4.44
MLOGP
3.93
XLogP3
4.44
Consensus LogP
4.27
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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