![CAS 1105187-42-5 tert-butyl 2-amino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105187-42-5.gif)
CAS RN: 1105187-42-5
tert-butyl 2-amino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-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.20260112 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-011554
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 |
1105187-42-5 / tert-butyl 2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
tert-Butyl 2-amino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate | MFCD08447404 | tert-butyl 2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
Basic Information
CAS
1105187-42-5
Multi CAS
No
Molecular Formula
C11H16N4O2
Molecular Weight
236.270000
Exact Mass
236.127326
SMILES
CC(C)(C)OC(=O)N1CC2=CN=C(N=C2C1)N
InChI
InChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3,(H2,12,13,14)
InChIKey
CCGFCEXVKKHXQK-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-amino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
MFCD08447404
tert-butyl 2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
tert-butyl 2-amino-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SCHEMBL11929937
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.93
TPSA
81.34
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
0.1
Consensus LogP
0.86
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
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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