Methyl 2-amino-1,3-thiazole-4-carboxylate

HCID 840099

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Basic information

CAS: 118452-04-3
Standard SMILES: COC(=O)c1csc(N)n1
InChIKey: WYVZZWKIKAKUKV-UHFFFAOYSA-N
Molecular formula: C5H6N2O2S
Average molar mass: 158.18 g/mol
Monoisotopic mass: 158.01499843

Names & identifiers

Preferred name: Methyl 2-amino-1,3-thiazole-4-carboxylate
IUPAC: methyl 2-amino-1,3-thiazole-4-carboxylate
English name: Methyl 2-Aminothiazole-4-carboxylate
Molecular formula: C5H6N2O2S
Molecular weight: 158.18

Names & synonyms

methyl 2-amino-1,3-thiazole-4-carboxylateRefChem:813807692-464-1Methyl 2-aminothiazole-4-carboxylate118452-04-32-Amino-thiazole-4-carboxylic acid methyl esterMethyl 2-Aminothioazole-4-carboxylate2-aminothiazole-4-carboxylic acid methyl esterMFCD00622441AKOS0006696322-AMINO-1,3-THIAZOLE-4-CARBOXYLIC ACID METHYL ESTERMethyl2-aminothiazole-4-carboxylate

Show more names

Methyl-2-aminoAcotiamide Impurity 342-aminothiazole-4-formateMethyl 2-amino-4-thiazoleformate2-AMINO-1,3-THIAZOLE-4-CARBOXYLATEMethyl 2-aMinothiazol-4-carboxylateMethyl2-Aminothiazole-4-carboxylate>

4-Thiazolecarboxylic acid, 2-amino-, methyl esterA19585AURORA KA-222Oprea1_212357Oprea1_622799SCHEMBL230453DTXSID40357005HMS1686L15

Database identifiers

CAS: 118452-04-3
PubChem CID: 840099
DTXSID: DTXSID40357005
EC Number: 692-464-1
Nikkaji: J865.668A

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 93.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 160 · 160-164
Boiling point: 298.7 · 298.7±13.0 °C(Predicted)
Density: 1.408 · 1.408±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Water
pka: 2.46 · 2.46±0.10(Predicted)
form: Solid
color: Yellow
InChI: InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3,(H2,6,7)
InChIKey: WYVZZWKIKAKUKV-UHFFFAOYSA-N
SMILES: S1C=C(C(OC)=O)N=C1N
CAS DataBase Reference: 118452 · 118452-04-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2934100090 · 2934100090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.