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CAS 10190-68-8 DIRECT YELLOW 27 molecular structure lightbox
CAS RN: 10190-68-8

DIRECT YELLOW 27

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Batchno.20251214 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10190-68-8
  • Purity/Analytical Methods: >99.0%
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10190-68-8 / disodium;2-[4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-sulfonatophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

DTXSID10889585 | 7-Benzothiazolesulfonic acid, 2-(4-((1-(((2-methoxyphenyl)amino)carbonyl)-2-oxopropyl)azo)-3-sulfophenyl)-6-methyl-, disodium salt | 7-Benzothiazolesulfonic acid, 2-(4-(2-(1-(((2-methoxyphenyl)amino)carbonyl)-2-oxopropyl)diazenyl)-3-sulfophenyl)-6-methyl-, sodium salt (1:2)

Standard CAS: 10190-68-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10190-68-8
Multi CAS
Yes
Molecular Formula
C25H20N4Na2O9S3
Molecular Weight
662.600000
Exact Mass
662.018780
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C25H22N4O9S3.2Na/c1-13-8-10-18-22(23(13)41(35,36)37)39-25(27-18)15-9-11-17(20(12-15)40(32,33)34)28-29-21(14(2)30)24(31)26-16-6-4-5-7-19(16)38-3;;/h4-12,21H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
InChIKey
WLDNGJFRVWQASY-UHFFFAOYSA-L
Synonyms
DTXSID10889585 7-Benzothiazolesulfonic acid, 2-(4-((1-(((2-methoxyphenyl)amino)carbonyl)-2-oxopropyl)azo)-3-sulfophenyl)-6-methyl-, disodium salt 7-Benzothiazolesulfonic acid, 2-(4-(2-(1-(((2-methoxyphenyl)amino)carbonyl)-2-oxopropyl)diazenyl)-3-sulfophenyl)-6-methyl-, sodium salt (1:2) 7-Benzothiazolesulfonic acid, 2-[4-[[1-[[(2-methoxyphenyl)amino]carbonyl]-2-oxopropyl]azo]-3-sulfophenyl]-6-methyl-, disodium salt 7-Benzothiazolesulfonic acid, 2-[4-[2-[1-[[(2-methoxyphenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-3-sulfophenyl]-6-methyl-, sodium salt (1:2)

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
21
Fraction Csp3
0.16
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
1
Molar refractivity
146.33
TPSA
207.41

LogP / Solubility

WLOGP
-2.22
MLOGP
-1.9
XLogP3
-2.22
Consensus LogP
-2.11
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-8.34

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
5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 18 of 18 companies. For more detailed information, please visit ECHA C&L website.

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