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CAS 1036028-17-7 1H-Pyrrolo[2,3-b]pyridine, 5-Methyl-1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)- molecular structure lightbox
CAS RN: 1036028-17-7

1H-Pyrrolo[2,3-b]pyridine, 5-Methyl-1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-

  • Product code: SSC-005172
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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: 0.25g, 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 1036028-17-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1036028-17-7 / 5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine | 1H-Pyrrolo[2,3-b]pyridine, 5-methyl-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | 5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

Standard CAS: 1036028-17-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1036028-17-7
Multi CAS
No
Molecular Formula
C21H25BN2O4S
Molecular Weight
412.300000
Exact Mass
412.162809
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=N3)C)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C21H25BN2O4S/c1-14-7-9-16(10-8-14)29(25,26)24-13-18(17-11-15(2)12-23-19(17)24)22-27-20(3,4)21(5,6)28-22/h7-13H,1-6H3
InChIKey
VBVMZWKIPYDSON-UHFFFAOYSA-N
Synonyms
5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine 1H-Pyrrolo[2,3-b]pyridine, 5-methyl-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- 5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine 5-Methyl-1-tosyl-7-azaindole-3-boronic acid pinacol ester MFCD15529467

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
113.95
TPSA
70.42

LogP / Solubility

WLOGP
3.19
MLOGP
2.83
XLogP3
3.19
Consensus LogP
3.07
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97

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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