![CAS 1220710-28-0 3-(2,2-dimethylbenzo[d][1,3]dioxol-6-yl)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1220710-28-0.gif)
CAS RN: 1220710-28-0
3-(2,2-dimethylbenzo[d][1,3]dioxol-6-yl)propanoic 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.20250727 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1220710-28-0
- Purity/Analytical Methods: >99.0%
1220710-28-0 / 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoic acid
Basic Information
CAS
1220710-28-0
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
SMILES
CC1(OC2=C(O1)C=C(C=C2)CCC(=O)O)C
InChI
InChI=1S/C12H14O4/c1-12(2)15-9-5-3-8(4-6-11(13)14)7-10(9)16-12/h3,5,7H,4,6H2,1-2H3,(H,13,14)
InChIKey
GPVMUDIVLDALJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.73
TPSA
55.76
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2.1
Consensus LogP
2.09
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.51
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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