3,5-diethyl 4-amino-1,2-thiazole-3,5-dicarboxylate

• ChemBase ID: 76663
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: n1c(c(c(s1)C(=O)OCC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1snc(c1N)C(=O)OCC
• InChI: InChI=1S/C9H12N2O4S/c1-3-14-8(12)6-5(10)7(16-11-6)9(13)15-4-2/h3-4,10H2,1-2H3
• InChIKey: WOGOCIDRKQQKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-amino-1,2-thiazole-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-amino-1,2-thiazole-3,5-dicarboxylate
• Synonyms: 4-Amino-3,5-di(ethoxycarbonyl)isothiazole; Diethyl 4-aminoisothiazole-3,5-dicarboxylate

Database IDs

• CAS Number: 72632-87-2
• MDL Number: MFCD03051516
• PubChem SID: 162041567
• PubChem CID: 1133593

CALCULATED PROPERTIES

• Acid pKa: 16.35612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.452793
• LogD (pH = 7.4): 2.452793
• Log P: 2.452793
• Molar Refractivity: 59.6593 cm^3
• Polarizability: 22.007204 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187°C

Safety Information

• Storage Warning: Irritant