![CAS 1095822-17-5 Methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1095822-17-5.gif)
CAS RN: 1095822-17-5
Methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
- Product code: SSC-010946
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 | Hong Kong | Inquiry |
1095822-17-5 / methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
METHYL 7H-PYRROLO[2,3-D]PYRIMIDINE-4-CARBOXYLATE | MFCD17015873 | Methyl7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
Basic Information
CAS
1095822-17-5
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
SMILES
COC(=O)C1=C2C=CNC2=NC=N1
InChI
InChI=1S/C8H7N3O2/c1-13-8(12)6-5-2-3-9-7(5)11-4-10-6/h2-4H,1H3,(H,9,10,11)
InChIKey
OVLUFZHAPSKJJO-UHFFFAOYSA-N
Synonyms
METHYL 7H-PYRROLO[2,3-D]PYRIMIDINE-4-CARBOXYLATE
MFCD17015873
Methyl7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
SCHEMBL12590741
SCHEMBL29407645
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.23
TPSA
67.87
LogP / Solubility
WLOGP
0.74
MLOGP
0.65
XLogP3
0.8
Consensus LogP
0.73
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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