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CAS 476004-81-6 2-(Pinacolateboryl)indole molecular structure lightbox
CAS RN: 476004-81-6

2-(Pinacolateboryl)indole

  • Product code: SSC-154568
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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 476004-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

476004-81-6 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Standard CAS: 476004-81-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
476004-81-6
Multi CAS
Yes
Molecular Formula
BC14H18NO2
Molecular Weight
243.110000
Exact Mass
243.143059
InChI
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-10-7-5-6-8-11(10)16-12/h5-9,16H,1-4H3
InChIKey
IAQBURSQTCOSBP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.01
TPSA
34.25

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.47
Consensus LogP
2.37
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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