![CAS 1105196-80-2 1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105196-80-2.gif)
CAS RN: 1105196-80-2
1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
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.20251218 | 100mg / 250mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1105196-80-2
- Purity/Analytical Methods: >99.0%
1105196-80-2 / 1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
1-(2-aminoethyl)-5-(4-chlorobenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one | 1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one | 1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
Basic Information
CAS
1105196-80-2
Multi CAS
No
Molecular Formula
C14H14ClN5O
Molecular Weight
303.750000
Exact Mass
303.088688
SMILES
C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=NN3CCN)Cl
InChI
InChI=1S/C14H14ClN5O/c15-11-3-1-10(2-4-11)8-19-9-17-13-12(14(19)21)7-18-20(13)6-5-16/h1-4,7,9H,5-6,8,16H2
InChIKey
OGPDGLLJCYSPIF-UHFFFAOYSA-N
Synonyms
1-(2-aminoethyl)-5-(4-chlorobenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
F2135-0828
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1-(2-aminoethyl)-5-[(4-chlorophenyl)methyl]-1,5-dihydro-
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
81.4
TPSA
78.73
LogP / Solubility
WLOGP
1.25
MLOGP
1.12
XLogP3
0.6
Consensus LogP
0.99
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68
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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