![CAS 147676-94-6 1,4-Dihydro-5-[5-broMoacetyl)-2-ethoxyphenyl]-1-Methyl-3-propyl-7H-pyrazolo[4,3-d]pyriMidin-7-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/147676-94-6.gif)
CAS RN: 147676-94-6
1,4-Dihydro-5-[5-broMoacetyl)-2-ethoxyphenyl]-1-Methyl-3-propyl-7H-pyrazolo[4,3-d]pyriMidin-7-one
- Product code: SSC-058218
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
147676-94-6 / 5-[5-(2-bromoacetyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Basic Information
CAS
147676-94-6
Multi CAS
No
Molecular Formula
C19H21BrN4O3
Molecular Weight
433.300000
Exact Mass
432.079700
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CBr)OCC)C
InChI
InChI=1S/C19H21BrN4O3/c1-4-6-13-16-17(24(3)23-13)19(26)22-18(21-16)12-9-11(14(25)10-20)7-8-15(12)27-5-2/h7-9H,4-6,10H2,1-3H3,(H,21,22,26)
InChIKey
PIASSJCOLPSEOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
107.85
TPSA
89.87
LogP / Solubility
WLOGP
3.25
MLOGP
2.89
XLogP3
3
Consensus LogP
3.05
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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