3-aminothiophene-2-carboxylic acid

• ChemBase ID: 58809
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: s1c(c(cc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1N
• InChI: InChI=1S/C5H5NO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H,7,8)
• InChIKey: CQSJDKGNONPQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-aminothiophene-2-carboxylic acid
• Synonyms: 3-Aminothiophene-2-carboxylic acid

Database IDs

• CAS Number: 55341-87-2
• MDL Number: MFCD03426100
• PubChem SID: 162063572
• PubChem CID: 1512497

CALCULATED PROPERTIES

• Acid pKa: 4.1451054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0059849224
• LogD (pH = 7.4): -1.7052613
• Log P: 1.3647841
• Molar Refractivity: 34.9045 cm^3
• Polarizability: 12.572409 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%