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

• ChemBase ID: 14836
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: c1(sc(nn1)N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C5H7N3O2S/c1-10-4(9)2-3-7-8-5(6)11-3/h2H2,1H3,(H2,6,8)
• InChIKey: MFIQCDDQYZXHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-amino-1,3,4-thiadiazol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(5-amino-1,3,4-thiadiazol-2-yl)acetate
• Synonyms: (5-Amino-[1,3,4]thiadiazol-2-yl)-acetic acid methyl ester; methyl (5-amino-1,3,4-thiadiazol-2-yl)acetate

Database IDs

• CAS Number: 181370-69-4; 118863-94-8
• MDL Number: MFCD05240299
• PubChem SID: 160978143
• PubChem CID: 648668

CALCULATED PROPERTIES

• Acid pKa: 14.151563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23519973
• LogD (pH = 7.4): -0.23519693
• Log P: -0.23519681
• Molar Refractivity: 41.1168 cm^3
• Polarizability: 14.867204 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false