![CAS 6300-44-3 Benzoic acid,5-[2-[4-[2-(2,4-diamino-5-methylphenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-,sodium salt (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/6300-44-3.gif)
CAS RN: 6300-44-3
Benzoic acid,5-[2-[4-[2-(2,4-diamino-5-methylphenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-,sodium salt (1:1)
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS6300-44-3
- Purity/Analytical Methods: >99.0%
6300-44-3 / sodium 5-[[4-[(2,4-diamino-5-methylphenyl)diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Basic Information
CAS
6300-44-3
Multi CAS
Yes
Molecular Formula
C20H18N6NAO3
Molecular Weight
413.400000
Exact Mass
413.133808
InChI
InChI=1S/C20H18N6O3.Na/c1-11-8-18(17(22)10-16(11)21)26-24-13-4-2-12(3-5-13)23-25-14-6-7-19(27)15(9-14)20(28)29;/h2-10,27H,21-22H2,1H3,(H,28,29);/q;+1/p-1
InChIKey
XPYXCDXPWJROPD-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
109.86
TPSA
159.01
LogP / Solubility
WLOGP
2.4
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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