sodium 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate

• ChemBase ID: 245068
• Molecular Formular: C5H3N2NaO3S
• Molecular Mass: 194.14369
• Monoisotopic Mass: 193.97620725
• SMILES: c1(nc(sc1)N)C(=O)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)c1csc(n1)N.[Na+]
• InChI: InChI=1S/C5H4N2O3S.Na/c6-5-7-2(1-11-5)3(8)4(9)10;/h1H,(H2,6,7)(H,9,10);/q;+1/p-1
• InChIKey: SXMRGZZITXGQPN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
• IUPAC Traditional name: sodium 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
• Synonyms: sodium 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate

Database IDs

• MDL Number: MFCD20717659
• PubChem SID: 164300978
• PubChem CID: 23686240

CALCULATED PROPERTIES

• Acid pKa: 0.7264869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.792607
• LogD (pH = 7.4): -3.1323047
• Log P: -1.180098
• Molar Refractivity: 48.1029 cm^3
• Polarizability: 13.675088 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.347

Product Information

• Purity: 95%