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CAS 102185-03-5 IR-786 PERCHLORATE molecular structure lightbox
CAS RN: 102185-03-5

IR-786 PERCHLORATE

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260325 100mg Out of stock 5-7 business days Inquiry
Batchno.20260131 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS102185-03-5
  • Purity/Analytical Methods: >99.0%
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102185-03-5 / 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole perchlorate

2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;perchlorate | 3H-Indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, perchlorate (1:1) | IR 786

Standard CAS: 102185-03-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102185-03-5
Multi CAS
Yes
Molecular Formula
C32H36Cl2N2O4
Molecular Weight
583.500000
Exact Mass
582.205213
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4C)(C)C)CCC3)Cl)C)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C32H36ClN2.ClHO4/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;2-1(3,4)5/h7-10,14-21H,11-13H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
NALBXTAOVMLCIX-UHFFFAOYSA-M
Synonyms
2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;perchlorate 3H-Indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, perchlorate (1:1) IR 786 trimethylindolium perchlorate SCHEMBL1774212

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.34
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
150.23
TPSA
98.49

LogP / Solubility

WLOGP
3.41
MLOGP
3.04
XLogP3
3.41
Consensus LogP
3.29
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
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)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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