![CAS 127460-61-1 2,3-Dihydro-6-[[[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin]-5β-yl]methyl]benzofuran-7-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/127460-61-1.gif)
CAS RN: 127460-61-1
2,3-Dihydro-6-[[[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin]-5β-yl]methyl]benzofuran-7-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250208 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS127460-61-1
- Purity/Analytical Methods: >99.0%
127460-61-1 / 5-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Basic Information
CAS
127460-61-1
Multi CAS
No
Molecular Formula
C20H19NO6
Molecular Weight
369.400000
Exact Mass
369.121237
SMILES
CN1CCC2=CC3=C(C=C2[C@H]1CC4=C(C5=C(C=C4)OCO5)C(=O)O)OCO3
InChI
InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8,14H,4-6,9-10H2,1H3,(H,22,23)/t14-/m1/s1
InChIKey
MVXPONFJJHYSIL-CQSZACIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.87
TPSA
77.46
LogP / Solubility
WLOGP
2.61
MLOGP
2.32
XLogP3
0.7
Consensus LogP
1.88
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
