CAS 10205-56-8 (4-Benzothiazol-2-yl-phenyl)-dimethyl-amine molecular structure

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CAS RN: 10205-56-8

(4-Benzothiazol-2-yl-phenyl)-dimethyl-amine

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Product code: starshine_CAS10205-56-8
Purity/Analytical Methods: >99.0%

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10205-56-8 / 4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline

4-(1,3-Benzothiazol-2-yl)-N,N-dimethylaniline | RefChem:510150 | 963-930-4

Standard CAS: 10205-56-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10205-56-8

Multi CAS

Molecular Formula

C15H14N2S

Molecular Weight

254.400000

Exact Mass

254.087770

SMILES

CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3

InChIKey

HYKGLCSXVAAXNC-UHFFFAOYSA-N

Synonyms

4-(1,3-Benzothiazol-2-yl)-N,N-dimethylaniline RefChem:510150 963-930-4 Luciferase-IN-1 4-(Benzo[d]thiazol-2-yl)-N,N-dimethylaniline

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.13

Rotatable bonds

H-bond acceptors

Molar refractivity

79.38

TPSA

16.13

LogP / Solubility

WLOGP

4.03

MLOGP

3.55

XLogP3

4.4

Consensus LogP

3.99

Log S (ESOL)

-4.44

Class (ESOL)

Slightly soluble

Log S (Ali)

-4.55

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.9

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.41

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

PAINS alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501