CAS RN: 220736-54-9
Curlignan
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.20250226 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS220736-54-9
- Purity/Analytical Methods: >99.0%
220736-54-9 / methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
Basic Information
CAS
220736-54-9
Multi CAS
No
Molecular Formula
C19H20O7
Molecular Weight
360.400000
Exact Mass
360.120903
SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C(=O)OC
InChI
InChI=1S/C19H20O7/c1-23-15-7-10(4-5-14(15)21)17-13(9-20)12-6-11(19(22)25-3)8-16(24-2)18(12)26-17/h4-8,13,17,20-21H,9H2,1-3H3/t13-,17+/m0/s1
InChIKey
XCLWSIWZKAURMG-SUMWQHHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
92.19
TPSA
94.45
LogP / Solubility
WLOGP
2.41
MLOGP
2.14
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
![CAS 220766-23-4 1-Azabicyclo[3.2.2]nonan-3-amine(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/220766-23-4.gif)
