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CAS 850568-62-6 5-BENZYLOXY-1-BOC-INDOLE-2-BORONIC ACID molecular structure lightbox
CAS RN: 850568-62-6

5-BENZYLOXY-1-BOC-INDOLE-2-BORONIC ACID

  • Product code: SSC-193029
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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: ＞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 850568-62-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

850568-62-6 / [1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyindol-2-yl]boronic acid

Standard CAS: 850568-62-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850568-62-6
Multi CAS
Yes
Molecular Formula
BC20H22NO5
Molecular Weight
367.200000
Exact Mass
367.159103
InChI
InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-10-9-16(11-15(17)12-18(22)21(24)25)26-13-14-7-5-4-6-8-14/h4-12,24-25H,13H2,1-3H3
InChIKey
IQKGFXDPCFAYFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
104.17
TPSA
80.92

LogP / Solubility

WLOGP
2.68
MLOGP
2.38
XLogP3
2.68
Consensus LogP
2.58
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

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)
-3.05

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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