CAS RN: 1239-45-8

Ethidium Bromide (0.5mg/mL in Water) (in Dropper Bottle) [for Electrophoresis]

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  • Product code: ICTE1363
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1239-45-8 / 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide

Standard CAS: 1239-45-8 Multi CAS: No

Basic Information

CAS
1239-45-8
Multi CAS
No
Molecular Formula
C21H20BrN3
Molecular Weight
394.300000
Exact Mass
393.084060
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]
InChI
InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H
InChIKey
ZMMJGEGLRURXTF-UHFFFAOYSA-N

Physical Properties

Melting Point
260-262 °C (decomposes) 238-240 °C
Density
0.34 g/cm³
Physical Description
Dark red solid; [Merck Index] Red to brown solid; [ICSC] Dark red powder; RED-TO-BROWN CRYSTALS.
Appearance
Dark red crystals from alcohol Maroon powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
20
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
101.58
TPSA
55.92

LogP / Solubility

WLOGP
1.14
MLOGP
1.02
XLogP3
1.14
Consensus LogP
1.1
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard Irritant
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H330: Fatal if inhaled [Danger Acute toxicity, inhalation] H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity] H302 (97.1%): Harmful if swallowed [Warning Acute toxicity, oral] H330 (85.3%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P260, P264, P270, P271, P280, P284, P301+P317, P304+P340, P316, P318, P320, P330, P403+P233, P405, and P501 P203, P260, P261, P264, P270, P271, P280, P284, P301+P317, P304+P340, P316, P318, P320, P321, P330, P403+P233, P405, and P501
Hazard Class/Division
6.1
Packing Group
I

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