methyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 64482
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nc(sc1C)N)C(=O)OC
• Canonical SMILES: Cc1sc(nc1C(=O)OC)N
• InChI: InChI=1S/C6H8N2O2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3,(H2,7,8)
• InChIKey: ZPFCEYUYBJVUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-methylthiazole-4-carboxylate; 2-Amino-4-(methoxycarbonyl)-5-methyl-1,3-thiazole; Methyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 63257-03-4
• MDL Number: MFCD04035351
• PubChem SID: 162030221
• PubChem CID: 1132801

CALCULATED PROPERTIES

• Acid pKa: 17.11203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.321313
• LogD (pH = 7.4): 1.3225352
• Log P: 1.3225508
• Molar Refractivity: 42.1497 cm^3
• Polarizability: 15.567882 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%