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CAS 134127-48-3 IR-813 p-Toluenesulfonate molecular structure lightbox
CAS RN: 134127-48-3

IR-813 p-Toluenesulfonate

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6 package records5 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260222 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Guangdong, Shanghai Inquiry
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Batchno.20260202 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Hebei Inquiry
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Batchno.20260105 1g In stock Shanghai Inquiry
Batchno.20250402 250mg In stock Shanghai Inquiry
Batchno.20250330 25g In stock Shanghai Inquiry
Batchno.20251018 5g Out of stock Inquiry
  • Product code: ICTC2886
  • Purity/Analytical Methods: >98.0%(HPLC)
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134127-48-3 / (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate

Standard CAS: 134127-48-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
134127-48-3
Multi CAS
No
Molecular Formula
C47H47ClN2O3S
Molecular Weight
755.400000
Exact Mass
754.299592
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C
InChI
InChI=1S/C40H40ClN2.C7H8O3S/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
LQVQHHTYXSPHSQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
26
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
224.38
TPSA
63.45

LogP / Solubility

WLOGP
11.37
MLOGP
10.07
XLogP3
11.37
Consensus LogP
10.94
Log S (ESOL)
-11.78
Class (ESOL)
Insoluble
Log S (Ali)
-13.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, and P501

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