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CAS 475102-12-6 1-BOC-5-CHLORO-1H-INDOLE-2-BORONIC ACID molecular structure lightbox
CAS RN: 475102-12-6

1-BOC-5-CHLORO-1H-INDOLE-2-BORONIC ACID

  • Product code: SSC-154480
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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 475102-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

475102-12-6 / [5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

Standard CAS: 475102-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
475102-12-6
Multi CAS
No
Molecular Formula
C13H15BCLNO4
Molecular Weight
295.530000
Exact Mass
295.078266
InChI
InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKey
AHBMFEBTZKYPED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.41
TPSA
71.69

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

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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