CAS RN: 76-61-9
Thymolblue, IND
Product Availability
Choose a grade to view its available package options.
19 package records16 with current stock9 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250514 | 100ml / 500ml | Confirm by inquiry | Shandong | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251212 | 100ml / 500ml | Out of stock | 8-10 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251204 | 100g | In stock | Shanghai | Inquiry | |
| Batchno.20250823 | 1kg | In stock | Shanghai | Inquiry | |
| Batchno.20251124 | 25g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry | |
| Batchno.20260613 | 500g | In stock | Shanghai, Shenzhen | Inquiry | |
| Batchno.20260107 | 5g | In stock | Shanghai, Wuhan, Chengdu | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250922 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: SSC-185431
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: 25g, 100g, 500g
- Available purity: ≥95%
- 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.
76-61-9 / 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
Basic Information
CAS
76-61-9
Multi CAS
Yes
Molecular Formula
C27H30O5S
Molecular Weight
466.600000
Exact Mass
466.181395
InChI
InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
InChIKey
PRZSXZWFJHEZBJ-UHFFFAOYSA-N
Physical Properties
Physical Description
Brownish-green crystals available as pure compound, soluble monosodium salt, and dilute solutions; [CHEMINFO]
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
128.46
TPSA
83.83
LogP / Solubility
WLOGP
5.97
MLOGP
5.29
XLogP3
6
Consensus LogP
5.75
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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