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CAS 850568-65-9 1-BOC-6-METHOXYINDOLE-2-BORONIC ACID molecular structure lightbox
CAS RN: 850568-65-9

1-BOC-6-METHOXYINDOLE-2-BORONIC ACID

  • Product code: SSC-193030
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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 850568-65-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

850568-65-9 / [6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

Standard CAS: 850568-65-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850568-65-9
Multi CAS
Yes
Molecular Formula
BC14H18NO5
Molecular Weight
291.110000
Exact Mass
291.127803
InChI
InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11-8-10(20-4)6-5-9(11)7-12(16)15(18)19/h5-8,18-19H,1-4H3
InChIKey
ATIJYIUOXDCYTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.95
TPSA
80.92

LogP / Solubility

WLOGP
1.11
MLOGP
0.99
XLogP3
1.11
Consensus LogP
1.07
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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