CAS 141109-19-5 D-(+)-Methyl-alpha-(2-thienylethamino)(2-chlorophenyl)acetate hydrochloride molecular structure

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CAS RN: 141109-19-5

D-(+)-Methyl-alpha-(2-thienylethamino)(2-chlorophenyl)acetate hydrochloride

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Batchno.20260611	25g	In stock	Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu	Inquiry
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Product code: starshine_CAS141109-19-5
Purity/Analytical Methods: >99.0%

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141109-19-5 / methyl (2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride

Standard CAS: 141109-19-5 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

141109-19-5

Multi CAS

Molecular Formula

C15H17Cl2NO2S

Molecular Weight

346.300000

Exact Mass

345.035705

SMILES

COC(=O)[C@H](C1=CC=CC=C1Cl)NCCC2=CC=CS2.Cl

InChI

InChI=1S/C15H16ClNO2S.ClH/c1-19-15(18)14(12-6-2-3-7-13(12)16)17-9-8-11-5-4-10-20-11;/h2-7,10,14,17H,8-9H2,1H3;1H/t14-;/m0./s1

InChIKey

ZXANKCFSGFEBQW-UQKRIMTDSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.27

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

89.48

TPSA

38.33

LogP / Solubility

WLOGP

3.87

MLOGP

3.42

XLogP3

3.87

Consensus LogP

3.72

Log S (ESOL)

-4.42

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.19

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.84

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.08

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

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