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 | Hong Kong | Inquiry |
58163-20-5 / 3-chloro-6,7-dimethoxyisoquinoline
Basic Information
CAS
58163-20-5
Multi CAS
No
Molecular Formula
C11H10CLNO2
Molecular Weight
223.650000
Exact Mass
223.040006
InChI
InChI=1S/C11H10ClNO2/c1-14-9-3-7-5-11(12)13-6-8(7)4-10(9)15-2/h3-6H,1-2H3
InChIKey
UHNYGOXREGUUGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.86
TPSA
31.35
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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3-[3,4-(ETHYLENEDIOXY)PHENYL]-1-PROPENE
- CAS RN: 58169-24-7
- Product Code: starshine_CAS58169-24-7
- Purity/Analytical method: >99.0%
-
![CAS 58169-24-7 3-[3,4-(ETHYLENEDIOXY)PHENYL]-1-PROPENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/58169-24-7.gif)
