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CAS 81608-06-2 2-[(5-Bromo-2-pyridylazo]-5-[N-propyl-N-(3-sulfopropyl)amino]phenol,disodiumsalt,dihydrate molecular structure lightbox
CAS RN: 81608-06-2

2-[(5-Bromo-2-pyridylazo]-5-[N-propyl-N-(3-sulfopropyl)amino]phenol,disodiumsalt,dihydrate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250814 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS81608-06-2
  • Purity/Analytical Methods: >99.0%
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81608-06-2 / 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid

Standard CAS: 81608-06-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81608-06-2
Multi CAS
Yes
Molecular Formula
BC17H21O4Rn4S
Molecular Weight
457.300000
Exact Mass
456.046690
InChI
InChI=1S/C17H21BrN4O4S/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26)
InChIKey
BZRWWAYVITZYRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
107.76
TPSA
115.45

LogP / Solubility

WLOGP
4.46
MLOGP
3.96
XLogP3
3.6
Consensus LogP
4.01
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.34

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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