CAS RN: 29412-85-9
Methylxylenol Blue
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260208 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTX0052
- Purity/Analytical Methods: >80.0%(HPLC)
29412-85-9 / tetrasodium;2-[[3-[[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2,5-dimethylphenyl]-(2-sulfonatophenyl)methylidene]-2,5-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetate
Basic Information
CAS
29412-85-9
Multi CAS
Yes
Molecular Formula
C33H32N2NA4O13S
Molecular Weight
788.600000
Exact Mass
788.121587
InChI
InChI=1S/C33H36N2O13S.4Na/c1-17-9-22(19(3)24(32(17)44)11-34(13-27(36)37)14-28(38)39)31(21-7-5-6-8-26(21)49(46,47)48)23-10-18(2)33(45)25(20(23)4)12-35(15-29(40)41)16-30(42)43;;;;/h5-10,44H,11-16H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,46,47,48);;;;/q;4*+1/p-4
InChIKey
XCUCKXDTYRZIEW-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
15
H-bond acceptors
14
H-bond donors
2
Molar refractivity
163.85
TPSA
258.67
LogP / Solubility
WLOGP
-13.99
MLOGP
-12.24
XLogP3
-13.99
Consensus LogP
-13.41
Log S (ESOL)
4.9
Class (ESOL)
Highly soluble
Log S (Ali)
4.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.02
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)
-17.46
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
