CAS RN: 298209-94-6
“2-tert-butyl 3-ethyl 1,2-dihydroisoquinoline-2,3-dicarboxylate”
- Product code: SSC-133019
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
298209-94-6 / 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate
Basic Information
CAS
298209-94-6
Multi CAS
Yes
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
InChI
InChI=1S/C17H21NO4/c1-5-21-15(19)14-10-12-8-6-7-9-13(12)11-18(14)16(20)22-17(2,3)4/h6-10H,5,11H2,1-4H3
InChIKey
KZBYOKMQBXTJRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
82.83
TPSA
55.84
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.2
Consensus LogP
3.16
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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