CAS 10304-39-9 8-(TOSYLAMINO)QUINOLINE molecular structure

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CAS RN: 10304-39-9

8-(TOSYLAMINO)QUINOLINE

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Batchno.20250228	1g / 5g / 25g	Confirm by inquiry	Shanghai, Shandong	Inquiry

Product code: starshine_CAS10304-39-9
Purity/Analytical Methods: >99.0%

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10304-39-9 / 4-methyl-N-quinolin-8-ylbenzenesulfonamide

Benzenesulfonamide, 4-methyl-N-8-quinolinyl- | 8-(p-Tolylsulfonylamino)quinoline | 8-(p-Toluenesulfonylamino)quinoline

Standard CAS: 10304-39-9 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10304-39-9

Multi CAS

Yes

Molecular Formula

C16H14N2O2S

Molecular Weight

298.400000

Exact Mass

298.077599

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC3=C2N=CC=C3

InChI

InChI=1S/C16H14N2O2S/c1-12-7-9-14(10-8-12)21(19,20)18-15-6-2-4-13-5-3-11-17-16(13)15/h2-11,18H,1H3

InChIKey

ZSMKPYXVUIWTCT-UHFFFAOYSA-N

Synonyms

Benzenesulfonamide, 4-methyl-N-8-quinolinyl- 8-(p-Tolylsulfonylamino)quinoline 8-(p-Toluenesulfonylamino)quinoline 8-(4-Tolylsulfonylamino)quinoline DTXSID3065031

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.06

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

83.73

TPSA

59.06

LogP / Solubility

WLOGP

3.34

MLOGP

2.95

XLogP3

2.1

Consensus LogP

2.8

Log S (ESOL)

-4.16

Class (ESOL)

Slightly soluble

Log S (Ali)

-4.42

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.73

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.17

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

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