![CAS 1404437-70-2 6-CHLORO-1-(4-METHOXYPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1404437-70-2.gif)
CAS RN: 1404437-70-2
6-CHLORO-1-(4-METHOXYPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE
- Product code: SSC-051076
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, 1g, 5g, 0.25g
- Available purity: ≥97%
- Inventory rows with stock: 4
- 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.
1404437-70-2 / 6-chloro-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine
Basic Information
CAS
1404437-70-2
Multi CAS
No
Molecular Formula
C12H9ClN4O
Molecular Weight
260.680000
Exact Mass
260.046489
SMILES
COC1=CC=C(C=C1)N2C3=NC(=NC=C3C=N2)Cl
InChI
InChI=1S/C12H9ClN4O/c1-18-10-4-2-9(3-5-10)17-11-8(7-15-17)6-14-12(13)16-11/h2-7H,1H3
InChIKey
PLSRSHMLMIXOSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
68.22
TPSA
52.83
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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