CAS RN: 62698-55-9
THYMOLPHTHALEXON, INDICATOR FOR COMPLEXO METRY
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250803 | 1g | In stock | Inquiry |
- Product code: starshine_CAS62698-55-9
- Purity/Analytical Methods: >99.0%
62698-55-9 / tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
Basic Information
CAS
62698-55-9
Multi CAS
Yes
Molecular Formula
C38H40N2NA4O12
Molecular Weight
808.700000
Exact Mass
808.217202
InChI
InChI=1S/C38H44N2O12.4Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;;;;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;4*+1/p-4
InChIKey
VAYRRAYILPWSLZ-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
16
H-bond acceptors
14
H-bond donors
2
Molar refractivity
176.19
TPSA
233.76
LogP / Solubility
WLOGP
-12.96
MLOGP
-11.33
XLogP3
-12.96
Consensus LogP
-12.42
Log S (ESOL)
4.13
Class (ESOL)
Highly soluble
Log S (Ali)
3.16
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.92
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.85
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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