![CAS 1209749-81-4 Ethyl 4-chloro-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1209749-81-4.gif)
CAS RN: 1209749-81-4
Ethyl 4-chloro-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251212 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1209749-81-4
- Purity/Analytical Methods: >99.0%
1209749-81-4 / ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
Ethyl 4-chloro-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate | ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate | MFCD23099471
Basic Information
CAS
1209749-81-4
Multi CAS
No
Molecular Formula
C9H8ClN3O2
Molecular Weight
225.630000
Exact Mass
225.030504
SMILES
CCOC(=O)C1=NC2=C(C=CN2)C(=N1)Cl
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)8-12-6(10)5-3-4-11-7(5)13-8/h3-4H,2H2,1H3,(H,11,12,13)
InChIKey
GCOHXMYOLTXTMF-UHFFFAOYSA-N
Synonyms
Ethyl 4-chloro-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
MFCD23099471
Ethyl 4-?chloro-?1H-?pyrrolo[2,?3-?d]?pyrimidine-?2-?carboxylate
AKOS037644541
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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