CAS RN: 5290-62-0
4-(4-NITROPHENYLAZO)-1-NAPHTHOL
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS5290-62-0
- Purity/Analytical Methods: >99.0%
5290-62-0 / 4-[(4-nitrophenyl)diazenyl]naphthalen-1-ol
Basic Information
CAS
5290-62-0
Multi CAS
Yes
Molecular Formula
C16H11N3O3
Molecular Weight
293.280000
Exact Mass
293.080041
InChI
InChI=1S/C16H11N3O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)19(21)22/h1-10,20H
InChIKey
MDLLSWJQIIAUQU-UHFFFAOYSA-N
Physical Properties
Physical Description
Red or brown powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.89
TPSA
88.09
LogP / Solubility
WLOGP
4.87
MLOGP
4.3
XLogP3
4.4
Consensus LogP
4.52
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
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)
-1.05
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
No
Synthetic Accessibility
2.5
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