![CAS 2055072-00-7 3-((Benzyloxy)methyl)-6-chloro-4-methoxy-1H-pyrazolo[3,4-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055072-00-7.png)
CAS RN: 2055072-00-7
3-((Benzyloxy)methyl)-6-chloro-4-methoxy-1H-pyrazolo[3,4-d]pyrimidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260502 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2055072-00-7
- Purity/Analytical Methods: >99.0%
2055072-00-7 / 6-chloro-4-methoxy-3-(phenylmethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine
Basic Information
CAS
2055072-00-7
Multi CAS
No
Molecular Formula
C14H13ClN4O2
Molecular Weight
304.730000
Exact Mass
304.072703
SMILES
COC1=NC(=NC2=NNC(=C21)COCC3=CC=CC=C3)Cl
InChI
InChI=1S/C14H13ClN4O2/c1-20-13-11-10(18-19-12(11)16-14(15)17-13)8-21-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,17,18,19)
InChIKey
SBVOQPRADCAMBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.18
TPSA
72.92
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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