![CAS 1417421-99-8 3-bromo-5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1417421-99-8.gif)
CAS RN: 1417421-99-8
3-bromo-5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridine
- Product code: SSC-052334
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1417421-99-8 / 3-bromo-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
Basic Information
CAS
1417421-99-8
Multi CAS
No
Molecular Formula
C14H10BrFN2O2S
Molecular Weight
369.210000
Exact Mass
367.963040
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)F)Br
InChI
InChI=1S/C14H10BrFN2O2S/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18/h2-8H,1H3
InChIKey
XAAFAPOSALSONG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.15
TPSA
51.96
LogP / Solubility
WLOGP
3.48
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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