![CAS 2106690-78-0 Ethyl 1H-Pyrazolo[3,4-d]pyrimidine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2106690-78-0.png)
CAS RN: 2106690-78-0
Ethyl 1H-Pyrazolo[3,4-d]pyrimidine-6-carboxylate
- Product code: SSC-100386
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2106690-78-0 / ethyl 1H-pyrazolo[3,4-d]pyrimidine-6-carboxylate
Basic Information
CAS
2106690-78-0
Multi CAS
No
Molecular Formula
C8H8N4O2
Molecular Weight
192.170000
Exact Mass
192.064726
SMILES
CCOC(=O)C1=NC=C2C=NNC2=N1
InChI
InChI=1S/C8H8N4O2/c1-2-14-8(13)7-9-3-5-4-10-12-6(5)11-7/h3-4H,2H2,1H3,(H,9,10,11,12)
InChIKey
LWPMAUPOEAFAHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.64
TPSA
80.76
LogP / Solubility
WLOGP
0.53
MLOGP
0.47
XLogP3
0.7
Consensus LogP
0.57
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-3.52
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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![CAS 2106888-79-1 4,4,5,5-tetramethyl-2-(spiro[fluorene-9,9′-xanthen]-2′-yl)-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2106888-79-1.png)
