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CAS 2091135-03-2 7-Nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indole molecular structure lightbox
CAS RN: 2091135-03-2

7-Nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indole

  • Product code: SSC-098662
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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 2091135-03-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2091135-03-2 / 1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

Standard CAS: 2091135-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2091135-03-2
Multi CAS
No
Molecular Formula
C21H23BN2O6S
Molecular Weight
442.300000
Exact Mass
442.136988
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=C3[N+](=O)[O-])S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C21H23BN2O6S/c1-14-9-11-15(12-10-14)31(27,28)23-13-17(22-29-20(2,3)21(4,5)30-22)16-7-6-8-18(19(16)23)24(25)26/h6-13H,1-5H3
InChIKey
RAGBMPCVPLJAKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
118.07
TPSA
100.67

LogP / Solubility

WLOGP
3.39
MLOGP
3.02
XLogP3
3.39
Consensus LogP
3.27
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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