![CAS 1169558-38-6 Benzofuro[3,2-d]pyriMidin-4(3H)-one, 8-chloro-2-(2S)-2-pyrrolidinyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1169558-38-6.gif)
CAS RN: 1169558-38-6
Benzofuro[3,2-d]pyriMidin-4(3H)-one, 8-chloro-2-(2S)-2-pyrrolidinyl-
Product Availability
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6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250518 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1169558-38-6
- Purity/Analytical Methods: >99.0%
1169558-38-6 / 8-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Basic Information
CAS
1169558-38-6
Multi CAS
Yes
Molecular Formula
C14H12ClN3O2
Molecular Weight
289.710000
Exact Mass
289.061804
SMILES
C1C[C@H](NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl
InChI
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChIKey
JJWLXRKVUJDJKG-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.12
TPSA
70.92
LogP / Solubility
WLOGP
2.75
MLOGP
2.43
XLogP3
2.2
Consensus LogP
2.46
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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