![CAS 1638760-75-4 methyl 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638760-75-4.gif)
CAS RN: 1638760-75-4
methyl 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-071326
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1638760-75-4 / methyl 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
Basic Information
CAS
1638760-75-4
Multi CAS
No
Molecular Formula
C8H5Cl2N3O2
Molecular Weight
246.050000
Exact Mass
244.975882
SMILES
COC(=O)C1=CNC2=C1C(=NC(=N2)Cl)Cl
InChI
InChI=1S/C8H5Cl2N3O2/c1-15-7(14)3-2-11-6-4(3)5(9)12-8(10)13-6/h2H,1H3,(H,11,12,13)
InChIKey
FICZFQMKBMQCQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.25
TPSA
67.87
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.4
Consensus LogP
2.09
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
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)
-2.76
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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