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

• ChemBase ID: 16516
• Molecular Formular: C4H5N3O2S
• Molecular Mass: 159.1664
• Monoisotopic Mass: 159.01024742
• SMILES: c1(sc(nn1)N)CC(=O)O
• Canonical SMILES: Nc1nnc(s1)CC(=O)O
• InChI: InChI=1S/C4H5N3O2S/c5-4-7-6-2(10-4)1-3(8)9/h1H2,(H2,5,7)(H,8,9)
• InChIKey: SJDNCVUWFRSPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118863-94-8
• MDL Number: MFCD01346801
• PubChem SID: 160979823
• PubChem CID: 3135843

CALCULATED PROPERTIES

• Acid pKa: 3.2916915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5745506
• LogD (pH = 7.4): -3.8095322
• Log P: -0.38109088
• Molar Refractivity: 36.3477 cm^3
• Polarizability: 12.845723 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false