CAS RN: 1936437-58-9
1-(3,5-dimethylphenyl)-6-(1-methylethyl)isoquinoline
- Product code: SSC-091401
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1936437-58-9 / 1-(3,5-dimethylphenyl)-6-propan-2-ylisoquinoline
Basic Information
CAS
1936437-58-9
Multi CAS
No
Molecular Formula
C20H21N
Molecular Weight
275.400000
Exact Mass
275.167400
SMILES
CC1=CC(=CC(=C1)C2=NC=CC3=C2C=CC(=C3)C(C)C)C
InChI
InChI=1S/C20H21N/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18/h5-13H,1-4H3
InChIKey
XYUORYRNDCCNPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
90.74
TPSA
12.89
LogP / Solubility
WLOGP
5.64
MLOGP
4.97
XLogP3
5.6
Consensus LogP
5.4
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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