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CAS 1141-59-9 PAR [=4-(2-Pyridylazo)resorcinol] [Spectrophotometric reagent for transition metals] molecular structure lightbox
CAS RN: 1141-59-9

PAR [=4-(2-Pyridylazo)resorcinol] [Spectrophotometric reagent for transition metals]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260216 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei, Chongqing Inquiry
  • Product code: ICTA5001
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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1141-59-9 / 4-(pyridin-2-yldiazenyl)benzene-1,3-diol

4-(2-Pyridylazo)resorcinol | 4-(Pyridin-2-yldiazenyl)benzene-1,3-diol | 4-(2-Pyridlyazo)resorcinol

Standard CAS: 1141-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1141-59-9
Multi CAS
No
Molecular Formula
C11H9N3O2
Molecular Weight
215.210000
Exact Mass
215.069477
SMILES
C1=CC=NC(=C1)N=NC2=C(C=C(C=C2)O)O
InChI
InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H
InChIKey
RJNYNDHYSJRRDW-UHFFFAOYSA-N
Synonyms
4-(2-Pyridylazo)resorcinol 4-(Pyridin-2-yldiazenyl)benzene-1,3-diol 4-(2-Pyridlyazo)resorcinol 4-(2-Pyridylazo)-2-resorcinol Resorcinol, 4-(2-pyridylazo)-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
58.18
TPSA
78.07

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
2.3
Consensus LogP
2.59
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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