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CAS 137993-41-0 Rhodamine 800 molecular structure lightbox
CAS RN: 137993-41-0

Rhodamine 800

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250419 100mg In stock Shanghai, Shandong Inquiry
  • Product code: ICTR0190
  • Purity/Analytical Methods: >98.0%(HPLC)
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137993-41-0 / 3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene-16-carbonitrile perchlorate

Standard CAS: 137993-41-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137993-41-0
Multi CAS
No
Molecular Formula
C26H26ClN3O5
Molecular Weight
496.000000
Exact Mass
495.156099
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C#N)CCC7.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C26H26N3O.ClHO4/c27-15-22-20-13-16-5-1-9-28-11-3-7-18(23(16)28)25(20)30-26-19-8-4-12-29-10-2-6-17(24(19)29)14-21(22)26;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
HACOCUMLBPNDIN-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.46
H-bond acceptors
7
Molar refractivity
116.8
TPSA
131.51

LogP / Solubility

WLOGP
-2.16
MLOGP
-1.86
XLogP3
-2.16
Consensus LogP
-2.06
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-7.28

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Oxidizer Irritant
Signal
Warning
GHS Hazard Statements
H272 (100%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids] H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P220, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, and P501

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