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CAS 20721-50-0 DISPERSE BLACK 9 molecular structure lightbox
CAS RN: 20721-50-0

DISPERSE BLACK 9

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Batchno.20260509 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS20721-50-0
  • Purity/Analytical Methods: >99.0%
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20721-50-0 / 2-[4-[(4-aminophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

Standard CAS: 20721-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20721-50-0
Multi CAS
No
Molecular Formula
C16H20N4O2
Molecular Weight
300.360000
Exact Mass
300.158626
SMILES
C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N(CCO)CCO
InChI
InChI=1S/C16H20N4O2/c17-13-1-3-14(4-2-13)18-19-15-5-7-16(8-6-15)20(9-11-21)10-12-22/h1-8,21-22H,9-12,17H2
InChIKey
NZKTVPCPQIEVQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
87.86
TPSA
94.44

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
1.8
Consensus LogP
2.16
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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