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CAS 3618-63-1 Eriochrome Red B molecular structure lightbox
CAS RN: 3618-63-1

Eriochrome Red B

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250313 100g In stock Shanghai, Shandong Inquiry
Batchno.20260218 25g In stock Chongqing Inquiry
Batchno.20260507 500g In stock Shanghai Inquiry
  • Product code: ICTE0199
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3618-63-1 / sodium 1-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4-sulfonaphthalen-2-olate

Standard CAS: 3618-63-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3618-63-1
Multi CAS
Yes
Molecular Formula
C20H15N4NAO5S
Molecular Weight
446.400000
Exact Mass
446.066085
InChI
InChI=1S/C20H16N4O5S.Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;/h2-11,18,25H,1H3,(H,27,28,29);/q;+1/p-1
InChIKey
FPSFKBGHBCHTOE-UHFFFAOYSA-M

Physical Properties

Physical Description
Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
108.55
TPSA
134.82

LogP / Solubility

WLOGP
0.04
MLOGP
0.06
XLogP3
0.04
Consensus LogP
0.05
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-5.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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