![CAS 1638760-14-1 7-(benzenesulfonyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638760-14-1.gif)
CAS RN: 1638760-14-1
7-(benzenesulfonyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidine
- Product code: SSC-071315
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, 5g
- Available purity: >97%
- 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.
1638760-14-1 / 7-(benzenesulfonyl)-2-chloropyrrolo[2,3-d]pyrimidine
Basic Information
CAS
1638760-14-1
Multi CAS
No
Molecular Formula
C12H8ClN3O2S
Molecular Weight
293.730000
Exact Mass
293.002575
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CN=C(N=C32)Cl
InChI
InChI=1S/C12H8ClN3O2S/c13-12-14-8-9-6-7-16(11(9)15-12)19(17,18)10-4-2-1-3-5-10/h1-8H
InChIKey
IYRRQMRXAJDTQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
71.56
TPSA
64.85
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.8
Consensus LogP
2.39
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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