CAS 850429-62-8|methyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate|methyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate|Methyl 2-Boc-aminothiazole-4-carboxylate|Methyl 2-...

General Information

Structure

Molecular Formula

C₁₀H₁₄N₂O₄S

Molecular Mass

258.29416

Exact Mass

258.06742794

Charge

InChI

InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(14)12-8-11-6(5-17-8)7(13)15-4/h5H,1-4H3,(H,11,12,14)

InChIKey

VLJAUDDGOCGHFB-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1csc(n1)NC(=O)OC(C)(C)C

Isomeric Smiles

s1c(nc(c1)C(=O)OC)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

12.082723

H Acceptors

H Donor

LogD (pH = 5.5)

2.4165769

LogD (pH = 7.4)

2.4165685

Log P

2.416577

Molar Refractivity

62.6852

Polarizability

23.826212

Polar Surface Area

77.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Methyl 2-Boc-aminothiazole-4-carboxylateMethyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate2-[(tert-Butoxycarbonyl)amino]-4-(methoxycarbonyl)-1,3-thiazoleMethyl 2-amino-1,3-thiazole-4-carboxylate, 2-BOC protected 98%2-TERT-BUTOXYCARBONYLAMINOTHIAZOLE-4-CARBOXYLIC ACID METHYL ESTER

IUPAC name

methyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate

IUPAC Traditional name

methyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate

Names and Identifiers

Registration numbers

CAS Number

850429-62-8

MDL Number

MFCD06659910

PubChem CID

7213137