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CAS 62625-31-4 Metacresol Purple Sodium Salt molecular structure lightbox
CAS RN: 62625-31-4

Metacresol Purple Sodium Salt

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250915 100g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260216 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250105 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250709 500g Out of stock Inquiry
Batchno.20260302 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250415 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: ICTS0045
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62625-31-4 / sodium 2-[(Z)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

Standard CAS: 62625-31-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62625-31-4
Multi CAS
Yes
Molecular Formula
C21H17NAO5S
Molecular Weight
404.400000
Exact Mass
404.069439
InChI
InChI=1S/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1/b21-18-;
InChIKey
BYQJYOOKENJSNK-WIPIHYDQSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.18
TPSA
94.5

LogP / Solubility

WLOGP
0.5
MLOGP
0.46
XLogP3
0.5
Consensus LogP
0.49
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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