![CAS 945244-30-4 1-(BENZO[1,3]DIOXOL-5-YL)CYCLOPENTANECARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945244-30-4.gif)
CAS RN: 945244-30-4
1-(BENZO[1,3]DIOXOL-5-YL)CYCLOPENTANECARBOXYLIC ACID
- Product code: SSC-209580
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 1 In Stock | Shanghai | Inquiry |
945244-30-4 / 1-(1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
Basic Information
CAS
945244-30-4
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
InChI
InChI=1S/C13H14O4/c14-12(15)13(5-1-2-6-13)9-3-4-10-11(7-9)17-8-16-10/h3-4,7H,1-2,5-6,8H2,(H,14,15)
InChIKey
JBUHPCVBAHVTCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.35
TPSA
55.76
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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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