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CAS 161617-45-4 Sodium 4-[3-(4-iodophenyl)-2-(2,4-dinitrophenyl)-2H-5-tetrazolio]-1,3-benzene disulfonate molecular structure lightbox
CAS RN: 161617-45-4

Sodium 4-[3-(4-iodophenyl)-2-(2,4-dinitrophenyl)-2H-5-tetrazolio]-1,3-benzene disulfonate

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260429 10g Out of stock 8-10 business days Inquiry
Batchno.20250526 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS161617-45-4
  • Purity/Analytical Methods: >99.0%
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161617-45-4 / sodium 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate

Standard CAS: 161617-45-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161617-45-4
Multi CAS
No
Molecular Formula
C19H10IN6NaO10S2
Molecular Weight
696.300000
Exact Mass
695.884220
SMILES
C1=CC(=CC=C1N2N=C(N=[N+]2C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])I.[Na+]
InChI
InChI=1S/C19H11IN6O10S2.Na/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(37(31,32)33)10-18(15)38(34,35)36)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30;/h1-10H,(H-,31,32,33,34,35,36);/q;+1/p-1
InChIKey
LKVNWZJLLRMMAS-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
23
Rotatable bonds
7
H-bond acceptors
13
Molar refractivity
130.28
TPSA
235.27

LogP / Solubility

WLOGP
-1.56
MLOGP
-1.31
XLogP3
-1.56
Consensus LogP
-1.48
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-8.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P362+P364, P403+P233, P405, and P501

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