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CAS 100743-65-5 4-(3,5-DIBROMO-2-PYRIDYLAZO)-N-ETHYL-N-(3-SULFOPROPYL)ANILINE, MONOSODIUM SALT, MONOHYDRATE molecular structure lightbox
CAS RN: 100743-65-5

4-(3,5-DIBROMO-2-PYRIDYLAZO)-N-ETHYL-N-(3-SULFOPROPYL)ANILINE, MONOSODIUM SALT, MONOHYDRATE

  • Product code: SSC-001445
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 100743-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

100743-65-5 / 3-[4-[(3,5-dibromo-2-pyridinyl)diazenyl]-N-ethylanilino]propane-1-sulfonic acid

4-(3,5-Dibromo-2-pyridylazo)-N-ethyl-N-(3-sulfo-propyl)aniline sodium salt monohydrate | SCHEMBL30026664 | DTXSID501364202

Standard CAS: 100743-65-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100743-65-5
Multi CAS
Yes
Molecular Formula
C16H18Br2N4O3S
Molecular Weight
506.200000
Exact Mass
505.944590
SMILES
CCN(CCCS(=O)(=O)O)C1=CC=C(C=C1)N=NC2=C(C=C(C=N2)Br)Br
InChI
InChI=1S/C16H18Br2N4O3S/c1-2-22(8-3-9-26(23,24)25)14-6-4-13(5-7-14)20-21-16-15(18)10-12(17)11-19-16/h4-7,10-11H,2-3,8-9H2,1H3,(H,23,24,25)
InChIKey
DQANXBWQUCOGLQ-UHFFFAOYSA-N
Synonyms
4-(3,5-Dibromo-2-pyridylazo)-N-ethyl-N-(3-sulfo-propyl)aniline sodium salt monohydrate SCHEMBL30026664 DTXSID501364202 Sodium 3-((4-((3,5-dibromopyridin-2-yl)diazenyl)phenyl)(ethyl)amino)propane-1-sulfonate hydrate

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
109.17
TPSA
95.22

LogP / Solubility

WLOGP
5.13
MLOGP
4.55
XLogP3
4.1
Consensus LogP
4.59
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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