CAS RN: 20262-76-4
Acid Blue 3 Sodium Salt
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTA1242
20262-76-4 / sodium 4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate
Basic Information
CAS
20262-76-4
Multi CAS
No
Molecular Formula
C27H31N2NaO7S2
Molecular Weight
582.700000
Exact Mass
582.147038
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+]
InChI
InChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1
InChIKey
PMLFOMWMYRKZRF-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
144.69
TPSA
140.88
LogP / Solubility
WLOGP
0.47
MLOGP
0.46
XLogP3
0.47
Consensus LogP
0.47
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly 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)
-5.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 2162 of 2163 companies (only < 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
