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CAS 226085-18-3 1H-Pyrrolo[2,3-b]pyridine, 3-bromo-1-[(4-methylphenyl)sulfonyl]- molecular structure lightbox
CAS RN: 226085-18-3

1H-Pyrrolo[2,3-b]pyridine, 3-bromo-1-[(4-methylphenyl)sulfonyl]-

  • Product code: SSC-110480
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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: 10g
  • 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 226085-18-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

226085-18-3 / 3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

Standard CAS: 226085-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226085-18-3
Multi CAS
No
Molecular Formula
C14H11BrN2O2S
Molecular Weight
351.220000
Exact Mass
349.972460
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC=C3)Br
InChI
InChI=1S/C14H11BrN2O2S/c1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17/h2-9H,1H3
InChIKey
NDJOLIOBEZICFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.2
TPSA
51.96

LogP / Solubility

WLOGP
3.34
MLOGP
2.96
XLogP3
3.5
Consensus LogP
3.27
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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