CAS 1072944-52-5 2-AMINO-5-(4-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID METHYL ESTER molecular structure

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CAS RN: 1072944-52-5

2-AMINO-5-(4-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID METHYL ESTER

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20251203	250mg / 1g	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS1072944-52-5
Purity/Analytical Methods: >99.0%

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1072944-52-5 / methyl 2-amino-5-(4-bromophenyl)-1,3-thiazole-4-carboxylate

METHYL 2-AMINO-5-(4-BROMOPHENYL)THIAZOLE-4-CARBOXYLATE | methyl 2-amino-5-(4-bromophenyl)-1,3-thiazole-4-carboxylate | C11H9BrN2O2S

Standard CAS: 1072944-52-5 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1072944-52-5

Multi CAS

Molecular Formula

C11H9BrN2O2S

Molecular Weight

313.170000

Exact Mass

311.956810

SMILES

COC(=O)C1=C(SC(=N1)N)C2=CC=C(C=C2)Br

InChI

InChI=1S/C11H9BrN2O2S/c1-16-10(15)8-9(17-11(13)14-8)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14)

InChIKey

BJJRSGFNTBHACP-UHFFFAOYSA-N

Synonyms

METHYL 2-AMINO-5-(4-BROMOPHENYL)THIAZOLE-4-CARBOXYLATE methyl 2-amino-5-(4-bromophenyl)-1,3-thiazole-4-carboxylate C11H9BrN2O2S 2-AMINO-5-(4-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID METHYL ESTER MFCD09999101

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.09

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

TPSA

65.21

LogP / Solubility

WLOGP

2.94

MLOGP

2.6

XLogP3

3.1

Consensus LogP

2.88

Log S (ESOL)

-3.98

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.25

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.38

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.54

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

1.5

2-AMINO-5-(4-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID METHYL ESTER

Product Availability

1072944-52-5 / methyl 2-amino-5-(4-bromophenyl)-1,3-thiazole-4-carboxylate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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