potassium 3-aminothiophene-2-carboxylate

• ChemBase ID: 77834
• Molecular Formular: C5H4KNO2S
• Molecular Mass: 181.25406
• Monoisotopic Mass: 180.95998105
• SMILES: s1ccc(c1C(=O)[O-])N.[K+]
• Canonical SMILES: [O-]C(=O)c1sccc1N.[K+]
• InChI: InChI=1S/C5H5NO2S.K/c6-3-1-2-9-4(3)5(7)8;/h1-2H,6H2,(H,7,8);/q;+1/p-1
• InChIKey: BRARFRQWXXCLBB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-aminothiophene-2-carboxylate
• IUPAC Traditional name: potassium ion 3-aminothiophene-2-carboxylate
• Synonyms: 3-Aminothiophene-2-carboxylic acid potassium salt

Database IDs

• PubChem SID: 162103900
• PubChem CID: 45933804

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.7052613
• Log P: 1.3647841
• Molar Refractivity: 45.7416 cm^3
• Polarizability: 12.458829 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.1451054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0059849224

PROPERTIES

Safety Information

• Storage Warning: Irritant