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: 0.25g, 1g, 5g, 10g, 25g, 100g
- Available purity: ＞98%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.25g | ＞98% | 1 In Stock | Shenzhen | Inquiry |
| 1g | ＞98% | 1 In Stock | Beijing | Inquiry |
| 5g | ＞98% | 1 In Stock | Shanghai | Inquiry |
| 10g | ＞98% | 1 In Stock | Shenzhen | Inquiry |
| 25g | ＞98% | 1 In Stock | Shenzhen | Inquiry |
| 100g | ＞98% | 1 In Stock | Shenzhen | Inquiry |
2305-31-9 / cyclohexane-1,3-dicarboxylic acid
Basic Information
CAS
2305-31-9
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
C1CC(CC(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKey
XBZSBBLNHFMTEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.72
TPSA
74.6
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
0.7
Consensus LogP
0.83
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
