3-amino-1,2-thiazole-4-carboxylic acid

• ChemBase ID: 310047
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: c1(c(nsc1)N)C(=O)O
• Canonical SMILES: Nc1nscc1C(=O)O
• InChI: InChI=1S/C4H4N2O2S/c5-3-2(4(7)8)1-9-6-3/h1H,(H2,5,6)(H,7,8)
• InChIKey: UOLLMKJGLPMRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2-thiazole-4-carboxylic acid
• IUPAC Traditional name: 3-amino-1,2-thiazole-4-carboxylic acid
• Synonyms: 3-amino-4-isothiazolecarboxylic acid

Database IDs

• MDL Number: MFCD12027525

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62669146
• LogD (pH = 7.4): -2.2161024
• Log P: 0.8315958
• Molar Refractivity: 34.2691 cm^3
• Polarizability: 11.792341 Å^3
• Polar Surface Area: 76.21 Å^2