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CAS 14936-97-1 Xylylazo Violet I [Spectrophotometric reagent for Mg] molecular structure lightbox
CAS RN: 14936-97-1

Xylylazo Violet I [Spectrophotometric reagent for Mg]

Product Availability

Available package options are listed below.

1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260110 200mg / 1g / 5g Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: ICTA5007
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14936-97-1 / sodium 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate

Standard CAS: 14936-97-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14936-97-1
Multi CAS
No
Molecular Formula
C25H20N3NaO6S
Molecular Weight
513.500000
Exact Mass
513.097051
SMILES
CC1=CC(=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)S(=O)(=O)[O-])O)C.[Na+]
InChI
InChI=1S/C25H21N3O6S.Na/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29;/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34);/q;+1/p-1
InChIKey
LKSHJHJGLORTGD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
22
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
129.73
TPSA
151.48

LogP / Solubility

WLOGP
2.44
MLOGP
2.19
XLogP3
2.44
Consensus LogP
2.36
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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