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CAS 590417-56-4 B-(1-methyl-1H-indol-4-yl)-Boronic acid molecular structure lightbox
CAS RN: 590417-56-4

B-(1-methyl-1H-indol-4-yl)-Boronic acid

  • Product code: SSC-167427
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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 590417-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

590417-56-4 / (1-methylindol-4-yl)boronic acid

Standard CAS: 590417-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
590417-56-4
Multi CAS
No
Molecular Formula
BC9H10NO2
Molecular Weight
174.990000
Exact Mass
175.080459
InChI
InChI=1S/C9H10BNO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6,12-13H,1H3
InChIKey
GLLDFWAZHLTQLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.74
TPSA
45.39

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.13
XLogP3
-0.14
Consensus LogP
-0.14
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89

Drug-likeness / Medicinal Chemistry

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

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