![CAS 20419-71-0 Ethyl 7-Bromo-2,4-diethoxy-5H-pyrrolo[3,2-d]pyrimidine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20419-71-0.gif)
CAS RN: 20419-71-0
Ethyl 7-Bromo-2,4-diethoxy-5H-pyrrolo[3,2-d]pyrimidine-6-carboxylate
- Product code: SSC-096047
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
20419-71-0 / ethyl 7-bromo-2,4-diethoxy-5H-pyrrolo[3,2-d]pyrimidine-6-carboxylate
Basic Information
CAS
20419-71-0
Multi CAS
No
Molecular Formula
C13H16BrN3O4
Molecular Weight
358.190000
Exact Mass
357.032420
SMILES
CCOC1=NC(=NC2=C1NC(=C2Br)C(=O)OCC)OCC
InChI
InChI=1S/C13H16BrN3O4/c1-4-19-11-10-8(16-13(17-11)21-6-3)7(14)9(15-10)12(18)20-5-2/h15H,4-6H2,1-3H3
InChIKey
RENQDYCJFVXIGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
79.88
TPSA
86.33
LogP / Solubility
WLOGP
2.69
MLOGP
2.39
XLogP3
3
Consensus LogP
2.69
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 204203-14-5 2,6-BIS[1-(2,6-DI-I-PROPYLPHENYLIMINO)ETHYL]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/204203-14-5.gif)
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