![CAS 155405-80-4 Methyl 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/m2426-jpgcontextbwfzdgvyfhjvb3r8mze1nzb8aw1hz2uvanblz3xonzuvagjklzg5mze1mtc3mjy3ntavtti0mjyuanbnfgq5mjgzntmwowexztg3mdi1nguzyzk3zdg5ywzlnjq5mgizzdm2ody1ymjly2u1zwmxzgzkmtlly2u2ztixyty.jpeg)
CAS RN: 155405-80-4
Methyl 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
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.20260608 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-064680
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: 25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
155405-80-4 / methyl 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
Basic Information
CAS
155405-80-4
Multi CAS
No
Molecular Formula
C16H16N4O3
Molecular Weight
312.320000
Exact Mass
312.122240
SMILES
COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N
InChI
InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
InChIKey
GDEKSBCRJKAARB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
86.32
TPSA
113.86
LogP / Solubility
WLOGP
1.41
MLOGP
1.25
XLogP3
1.3
Consensus LogP
1.32
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63
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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