CAS 850429-62-8 Methyl 2-Boc-aminothiazole-4-carboxylate (HCID 7213137)

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Basic information

CAS: 850429-62-8
Standard SMILES: COC(=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIKey: VLJAUDDGOCGHFB-UHFFFAOYSA-N
Molecular formula: C10H14N2O4S
Average molar mass: 258.3 g/mol
Monoisotopic mass: 258.06742793

Names & identifiers

Preferred name: Methyl 2-Boc-aminothiazole-4-carboxylate
IUPAC: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
English name: 2-tert-Butoxycarbonylaminothiazole-4-carboxylic acid methyl ester
Molecular formula: C10H14N2O4S
Molecular weight: 258.29

Names & synonyms

850429-62-8Methyl 2-Boc-aminothiazole-4-carboxylateMethyl 2-(BOC-amino)thiazole-4-carboxylate2-Tert-butoxycarbonylaminothiazole-4-carboxylic acid methyl esterMFCD06659910methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylateN-Boc Methyl 2-Aminothioazole-4-carboxylatemethyl 2-(tert-butoxycarbonylamino)thiazole-4-carboxylateMethyl 2-amino-1,3-thiazole-4-carboxylate, N-BOC protectedMethyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-thiazolecarboxylatemethyl 2-[[(tert-butoxy)carbonyl]amino]-1,3-thiazole-4-carboxylatemethyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate

Show more names

Methyl 2-amino-1METHYL 2-(BOC-AMINO)-4-THIAZOLECARBOXYLATEN-BOC-METHYL 2-AMINO-1,3-THIAZOLE-4-CARBOXYLATEMethyl 2-amino-1,3-thiazole-4-carboxylate, 2-BOC protectedMethyl 2-amino-1,3-thiazole-4-carboxylate, N-BOC protected 98%Methyl 2-amino-1,3-thiazole-4-carboxylate, 2-BOC protected 98%

methyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylateMethyl 2-amino-1,Methyl2-Boc-aminothiazole-4-carboxylatemethyl 2-((tert-butoxycarbonyl)amino)thiazole-4-carboxylateSCHEMBL3382178BOC-2-AMINO-4-THIAZOLE-CARBOXYLIC ACID METHYL ESTERDTXSID20428424VLJAUDDGOCGHFB-UHFFFAOYSA-N

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 106 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 303

Physicochemical properties

Melting point: 156 · 156-160
storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
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
SMILES: S1C=C(C(OC)=O)N=C1NC(OC(C)(C)C)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2934100090 · 2934100090

Safety & regulation

Safety data

hs_code: 2934100090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

UsesN-Boc Methyl 2-Aminothioazole-4-carboxylate a thiazolopyrimidinone derivative used as a modulator of NMDA receptor activity. Also a potential antiviral agent.