CAS RN: 179457-70-6
2-Methoxyanofinic 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.20260201 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS179457-70-6
- Purity/Analytical Methods: >99.0%
179457-70-6 / 7-methoxy-2,2-dimethylchromene-6-carboxylic acid
Basic Information
CAS
179457-70-6
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)C
InChI
InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h4-7H,1-3H3,(H,14,15)
InChIKey
WVJWSWIKHOYGHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.69
TPSA
55.76
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.3
Consensus LogP
2.38
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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