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, 5g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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.
2250241-69-9 / 7-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
2250241-69-9
Multi CAS
No
Molecular Formula
C13H11N3O3S
Molecular Weight
289.310000
Exact Mass
289.052112
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CNC3=O
InChI
InChI=1S/C13H11N3O3S/c1-9-2-4-10(5-3-9)20(18,19)16-7-6-11-12(16)14-8-15-13(11)17/h2-8H,1H3,(H,14,15,17)
InChIKey
TWLRJQMOYGGOMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.12
TPSA
84.82
LogP / Solubility
WLOGP
1.27
MLOGP
1.13
XLogP3
1.4
Consensus LogP
1.27
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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