CAS 10510-77-7 PHENAZINE ETHOSULFATE molecular structure

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CAS RN: 10510-77-7

PHENAZINE ETHOSULFATE

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Product code: starshine_CAS10510-77-7
Purity/Analytical Methods: >99.0%

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10510-77-7 / 5-ethylphenazin-5-ium;ethyl sulfate

Phenazine ethosulfate | 5-Ethylphenazine | N-Ethylphenazonium ethosulfate

Standard CAS: 10510-77-7 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10510-77-7

Multi CAS

Yes

Molecular Formula

C16H18N2O4S

Molecular Weight

334.400000

Exact Mass

334.098728

SMILES

CC[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.CCOS(=O)(=O)[O-]

InChI

InChI=1S/C14H13N2.C2H6O4S/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;1-2-6-7(3,4)5/h3-10H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

InChIKey

VDJKJPMLWJWQIH-UHFFFAOYSA-M

Synonyms

Phenazine ethosulfate 5-Ethylphenazine N-Ethylphenazonium ethosulfate Phenazinium, 5-ethyl-, ethyl sulfate 5-ethylphenazinium ethyl sulfate

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.25

Rotatable bonds

H-bond acceptors

Molar refractivity

86.44

TPSA

83.2

LogP / Solubility

WLOGP

2.18

MLOGP

1.93

XLogP3

2.18

Consensus LogP

2.1

Log S (ESOL)

-3.54

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.87

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.21

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

PAINS alerts

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

2.5

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