Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1820-99-1 / 5-(3-carboxy-4-hydroxyphenyl)sulfanyl-2-hydroxybenzoic acid
Basic Information
CAS
1820-99-1
Multi CAS
No
Molecular Formula
C14H10O6S
Molecular Weight
306.290000
Exact Mass
306.019809
SMILES
C1=CC(=C(C=C1SC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O
InChI
InChI=1S/C14H10O6S/c15-11-3-1-7(5-9(11)13(17)18)21-8-2-4-12(16)10(6-8)14(19)20/h1-6,15-16H,(H,17,18)(H,19,20)
InChIKey
DWMJRSPNFCPIQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
4
Molar refractivity
74.26
TPSA
115.06
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
3.4
Consensus LogP
2.8
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501
![CAS 711-02-4 Bicyclo[2.2.2]octane-1,4-dicarboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5595-jpgcontextbwfzdgvyfhjvb3r8mjkymzl8aw1hz2uvanblz3xoogevadg1lzg5mjkymdg2mzezmjyvqju1otuuanbnfdvkzwflzgu2mtkxzgzmntvhnzm2mzjjzjuxmjjjngvlyjfmotcymgu5otnhotg5nwy0ymzjztfhodewzdqznmi.jpeg)
