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CAS 98114-32-0 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-4-hydroxy-3-1-sulfo-6-2-(sulfooxy)ethylsulfonyl-2-naphthalenylazo-, tetrasodium salt molecular structure lightbox
CAS RN: 98114-32-0

2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-4-hydroxy-3-1-sulfo-6-2-(sulfooxy)ethylsulfonyl-2-naphthalenylazo-, tetrasodium salt

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250629 10g / 50g / 250g / 1kg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS98114-32-0
  • Purity/Analytical Methods: >99.0%
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98114-32-0 / tetrasodium;5-benzamido-4-hydroxy-3-[[1-sulfonato-6-(2-sulfonatooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonate

Standard CAS: 98114-32-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98114-32-0
Multi CAS
Yes
Molecular Formula
C29H19N3NA4O17S5
Molecular Weight
933.800000
Exact Mass
932.890879
InChI
InChI=1S/C29H23N3O17S5.4Na/c33-27-25-18(13-20(51(37,38)39)15-23(25)30-29(34)16-4-2-1-3-5-16)14-24(52(40,41)42)26(27)32-31-22-9-6-17-12-19(7-8-21(17)28(22)53(43,44)45)50(35,36)11-10-49-54(46,47)48;;;;/h1-9,12-15,33H,10-11H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4
InChIKey
XWPJKMFRMGRVEU-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
26
Fraction Csp3
0.07
Rotatable bonds
12
H-bond acceptors
19
H-bond donors
2
Molar refractivity
179.72
TPSA
346.22

LogP / Solubility

WLOGP
-9.65
MLOGP
-8.41
XLogP3
-9.65
Consensus LogP
-9.24
Log S (ESOL)
0.91
Class (ESOL)
Highly soluble
Log S (Ali)
-0.25
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.84
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)
-15.27

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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