CAS RN: 1706738-98-8
CC-90010
Product Availability
Choose a grade to view its available package options.
10 package records9 with current stock2 grade groups
- Product code: SSC-075136
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1706738-98-8 / 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
Basic Information
CAS
1706738-98-8
Multi CAS
No
Molecular Formula
C21H21NO4S
Molecular Weight
383.500000
Exact Mass
383.119129
SMILES
CN1C=C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)S(=O)(=O)C)OCC4CC4
InChI
InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3
InChIKey
UWZAJPITKGWMFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
105.95
TPSA
65.37
LogP / Solubility
WLOGP
3.4
MLOGP
3.01
XLogP3
2.6
Consensus LogP
3
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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
Yes
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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