3-(5-amino-1,3,4-thiadiazol-2-yl)propanoic acid

• ChemBase ID: 30886
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: s1c(nnc1CCC(=O)O)N
• Canonical SMILES: Nc1nnc(s1)CCC(=O)O
• InChI: InChI=1S/C5H7N3O2S/c6-5-8-7-3(11-5)1-2-4(9)10/h1-2H2,(H2,6,8)(H,9,10)
• InChIKey: RTWZBJXCDVCSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoic acid
• Synonyms: 3-(5-Amino-[1,3,4]thiadiazol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD07626651
• PubChem SID: 160994193
• PubChem CID: 581815

CALCULATED PROPERTIES

• Acid pKa: 3.6420903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3046136
• LogD (pH = 7.4): -3.7768788
• Log P: -0.4484566
• Molar Refractivity: 40.8969 cm^3
• Polarizability: 14.640251 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false