![CAS 1378827-12-3 7-Methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1378827-12-3.gif)
CAS RN: 1378827-12-3
7-Methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
- Product code: SSC-047581
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 |
1378827-12-3 / 7-methylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid
Basic Information
CAS
1378827-12-3
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
SMILES
CN1C=CC2=CN=C(N=C21)C(=O)O
InChI
InChI=1S/C8H7N3O2/c1-11-3-2-5-4-9-6(8(12)13)10-7(5)11/h2-4H,1H3,(H,12,13)
InChIKey
OLOLNOQHRRHRGT-UHFFFAOYSA-N
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
45.47
TPSA
68.01
LogP / Solubility
WLOGP
0.67
MLOGP
0.58
XLogP3
0.5
Consensus LogP
0.58
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-3.33
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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