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CAS 679787-08-7 2-(5-BROMO-2-PYRIDYLAZO)-5-[N-PROPYL-N-(3-SULFOPROPYL)AMINO]PHENOL DISODIUM SALT DIHYDRATE molecular structure lightbox
CAS RN: 679787-08-7

2-(5-BROMO-2-PYRIDYLAZO)-5-[N-PROPYL-N-(3-SULFOPROPYL)AMINO]PHENOL DISODIUM SALT DIHYDRATE

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Batchno.20250410 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS679787-08-7
  • Purity/Analytical Methods: >99.0%
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679787-08-7 / disodium;3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-oxido-N-propylanilino]propane-1-sulfonate

Standard CAS: 679787-08-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
679787-08-7
Multi CAS
Yes
Molecular Formula
C17H19BRN4NA2O4S
Molecular Weight
501.300000
Exact Mass
500.010580
InChI
InChI=1S/C17H21BrN4O4S.2Na/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);;/q;2*+1/p-2
InChIKey
AZQQDIOTZJGZJL-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
8
Molar refractivity
103.69
TPSA
121.11

LogP / Solubility

WLOGP
-2.51
MLOGP
-2.17
XLogP3
-2.51
Consensus LogP
-2.4
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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