![CAS 187725-00-4 1H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/187725-00-4.gif)
CAS RN: 187725-00-4
1H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-, ethyl ester
- Product code: SSC-087253
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
187725-00-4 / ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Basic Information
CAS
187725-00-4
Multi CAS
No
Molecular Formula
C9H8ClN3O2
Molecular Weight
225.630000
Exact Mass
225.030504
SMILES
CCOC(=O)C1=CC2=C(N1)N=CN=C2Cl
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-5-7(10)11-4-12-8(5)13-6/h3-4H,2H2,1H3,(H,11,12,13)
InChIKey
BMVGJDTURCUCNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.86
TPSA
67.87
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
2.2
Consensus LogP
1.86
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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