CAS RN: 2244489-54-9
Ethyl 1,4-dihydroxy-7-phenoxyisoquinoline-3-carboxylate
- Product code: SSC-109589
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 |
2244489-54-9 / ethyl 4-hydroxy-1-oxo-7-phenoxy-2H-isoquinoline-3-carboxylate
Basic Information
CAS
2244489-54-9
Multi CAS
No
Molecular Formula
C18H15NO5
Molecular Weight
325.300000
Exact Mass
325.095023
SMILES
CCOC(=O)C1=C(C2=C(C=C(C=C2)OC3=CC=CC=C3)C(=O)N1)O
InChI
InChI=1S/C18H15NO5/c1-2-23-18(22)15-16(20)13-9-8-12(10-14(13)17(21)19-15)24-11-6-4-3-5-7-11/h3-10,20H,2H2,1H3,(H,19,21)
InChIKey
OTPCUBYEDZTOCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.71
TPSA
88.62
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-2.43
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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