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: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
213598-07-3 / 3-chloro-4-propan-2-yloxybenzoic acid
Basic Information
CAS
213598-07-3
Multi CAS
No
Molecular Formula
C10H11ClO3
Molecular Weight
214.640000
Exact Mass
214.039672
SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C10H11ClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
InChIKey
QXSPLPLQLJAPSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.18
TPSA
46.53
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.6
Consensus LogP
2.97
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.02
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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4-isopropoxy-3-(trifluoroMethyl)benzoic acid
- CAS RN: 213598-16-4
- Product Code: SSC-101996
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