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CAS 13161-28-9 RHODAMINE 6G PERCHLORATE molecular structure lightbox
CAS RN: 13161-28-9

RHODAMINE 6G PERCHLORATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13161-28-9
  • Purity/Analytical Methods: >99.0%
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13161-28-9 / [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium perchlorate

Standard CAS: 13161-28-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13161-28-9
Multi CAS
No
Molecular Formula
C28H31ClN2O7
Molecular Weight
543.000000
Exact Mass
542.181979
SMILES
CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C28H30N2O3.ClHO4/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;2-1(3,4)5/h9-16,29H,6-8H2,1-5H3;(H,2,3,4,5)
InChIKey
HDAFVOZRAUFNQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
20
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
132.5
TPSA
157.68

LogP / Solubility

WLOGP
-0.32
MLOGP
-0.24
XLogP3
-0.32
Consensus LogP
-0.29
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-6.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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 (100%): 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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