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CAS 683229-62-1 5-METHOXY-1H-INDOLE-2-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 683229-62-1

5-METHOXY-1H-INDOLE-2-BORONIC ACID PINACOL ESTER

  • Product code: SSC-178069
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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 683229-62-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

683229-62-1 / 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Standard CAS: 683229-62-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
683229-62-1
Multi CAS
Yes
Molecular Formula
BC15H20NO3
Molecular Weight
273.140000
Exact Mass
273.153624
InChI
InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)13-9-10-8-11(18-5)6-7-12(10)17-13/h6-9,17H,1-5H3
InChIKey
AOZMEMXVPBBRNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.57
TPSA
43.48

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.48
Consensus LogP
2.38
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

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
1.5

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