![CAS 1160995-19-6 tert-Butyl 2-Methyl-5H-pyrrolo[3,4-d]pyriMidin-6(7H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160995-19-6.gif)
CAS RN: 1160995-19-6
tert-Butyl 2-Methyl-5H-pyrrolo[3,4-d]pyriMidin-6(7H)-carboxylate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250930 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1160995-19-6
- Purity/Analytical Methods: >99.0%
1160995-19-6 / tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
tert-Butyl 2-methyl-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate | MFCD12400787 | tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
Basic Information
CAS
1160995-19-6
Multi CAS
No
Molecular Formula
C12H17N3O2
Molecular Weight
235.280000
Exact Mass
235.132077
SMILES
CC1=NC=C2CN(CC2=N1)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H17N3O2/c1-8-13-5-9-6-15(7-10(9)14-8)11(16)17-12(2,3)4/h5H,6-7H2,1-4H3
InChIKey
YXNOCWXSPOTSLB-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-methyl-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
MFCD12400787
tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 5,7-dihydro-2-methyl-, 1,1-dimethylethyl ester
SCHEMBL20078108
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.25
TPSA
55.32
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
0.9
Consensus LogP
1.58
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
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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