CAS RN: 1421312-35-7
methyl 1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250520 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 15 business days | Inquiry |
- Product code: starshine_CAS1421312-35-7
- Purity/Analytical Methods: >99.0%
1421312-35-7 / 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid
Basic Information
CAS
1421312-35-7
Multi CAS
No
Molecular Formula
C17H13NO4
Molecular Weight
295.290000
Exact Mass
295.084458
SMILES
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)O)O)OC3=CC=CC=C3
InChI
InChI=1S/C17H13NO4/c1-10-14-9-12(22-11-5-3-2-4-6-11)7-8-13(14)16(19)15(18-10)17(20)21/h2-9,19H,1H3,(H,20,21)
InChIKey
RQLQUCXIJNHBDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.62
TPSA
79.65
LogP / Solubility
WLOGP
3.74
MLOGP
3.3
XLogP3
4.1
Consensus LogP
3.71
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
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)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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