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CAS 5489-77-0 DIRECT VIOLET 51 molecular structure lightbox
CAS RN: 5489-77-0

DIRECT VIOLET 51

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250531 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5489-77-0
  • Purity/Analytical Methods: >99.0%
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5489-77-0 / disodium;7-anilino-3-[[4-[(2,4-dimethyl-6-sulfonatophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

Standard CAS: 5489-77-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5489-77-0
Multi CAS
Yes
Molecular Formula
C32H27N5NA2O8S2
Molecular Weight
719.700000
Exact Mass
719.109644
InChI
InChI=1S/C32H29N5O8S2.2Na/c1-18-12-20(3)30(28(13-18)46(39,40)41)36-34-25-17-27(45-4)26(14-19(25)2)35-37-31-29(47(42,43)44)16-21-15-23(10-11-24(21)32(31)38)33-22-8-6-5-7-9-22;;/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
InChIKey
LARMRMCFZNGNNX-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
28
Fraction Csp3
0.12
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
2
Molar refractivity
173.26
TPSA
205.33

LogP / Solubility

WLOGP
1.87
MLOGP
1.71
XLogP3
1.87
Consensus LogP
1.82
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.78

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

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