ethyl 2-(5-amino-1,3,4-thiadiazol-2-yl)acetate

• ChemBase ID: 242287
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: s1c(nnc1N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C6H9N3O2S/c1-2-11-5(10)3-4-8-9-6(7)12-4/h2-3H2,1H3,(H2,7,9)
• InChIKey: AHRAVYTUHNLCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-1,3,4-thiadiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-amino-1,3,4-thiadiazol-2-yl)acetate
• Synonyms: ethyl 2-(5-amino-1,3,4-thiadiazol-2-yl)acetate; ethyl (5-amino-1,3,4-thiadiazol-2-yl)acetate

Database IDs

• CAS Number: 88124-55-4
• MDL Number: MFCD00620684
• PubChem SID: 164298197
• PubChem CID: 292304

CALCULATED PROPERTIES

• Acid pKa: 14.151563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12160822
• LogD (pH = 7.4): 0.12161103
• Log P: 0.12161114
• Molar Refractivity: 45.8654 cm^3
• Polarizability: 16.673946 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.249

Product Information

• Purity: 95%; 98%