![CAS 187724-93-2 4-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/187724-93-2.gif)
CAS RN: 187724-93-2
4-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251010 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS187724-93-2
- Purity/Analytical Methods: >99.0%
187724-93-2 / ethyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
Basic Information
CAS
187724-93-2
Multi CAS
No
Molecular Formula
C15H12ClN3O2
Molecular Weight
301.730000
Exact Mass
301.061804
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC3=C(N2)N=CN=C3Cl
InChI
InChI=1S/C15H12ClN3O2/c1-2-21-15(20)10-5-3-9(4-6-10)12-7-11-13(16)17-8-18-14(11)19-12/h3-8H,2H2,1H3,(H,17,18,19)
InChIKey
LLHVZRPIASAWJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.29
TPSA
67.87
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.5
Consensus LogP
3.34
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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
No
Log Kp (skin permeation)
-2.11
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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