CAS RN: 125-20-2
Thymolphthalein
Product Availability
Choose a grade to view its available package options.
10 package records10 with current stock4 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250421 | 100ml | In stock | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260523 | 100g | In stock | Shanghai, Shenzhen, Chengdu | Inquiry |
| Batchno.20260102 | 1kg | In stock | Shanghai | Inquiry |
| Batchno.20250116 | 25g | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20250829 | 500g | In stock | Shanghai | Inquiry |
| Batchno.20260227 | 5g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260129 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Guangdong, Chongqing | Inquiry |
- Product code: ICTT0237
125-20-2 / 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
Basic Information
CAS
125-20-2
Multi CAS
No
Molecular Formula
C28H30O4
Molecular Weight
430.500000
Exact Mass
430.214409
SMILES
CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
InChI
InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
InChIKey
LDKDGDIWEUUXSH-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
White solid; Available as pure compound, soluble monosodium salt, and solution; [CHEMINFO]
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
125.61
TPSA
66.76
LogP / Solubility
WLOGP
6.42
MLOGP
5.68
XLogP3
6.8
Consensus LogP
6.3
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H341 (53.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H350 (53.7%): May cause cancer [Danger Carcinogenicity]
H361 (48.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
