3-aminothieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 24703
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(sc2c(c1N)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)cccn2
• InChI: InChI=1S/C8H6N2O2S/c9-5-4-2-1-3-10-7(4)13-6(5)8(11)12/h1-3H,9H2,(H,11,12)
• InChIKey: HGKGNTBBCCWIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminothieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-aminothieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 3-Aminothieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 58327-75-6
• MDL Number: MFCD03783349
• PubChem SID: 160988010
• PubChem CID: 323535

CALCULATED PROPERTIES

• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.0976067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19409087
• LogD (pH = 7.4): -1.4903098
• Log P: 1.6101567
• Molar Refractivity: 48.9345 cm^3
• Polarizability: 18.463219 Å^3

PROPERTIES

Physical Property

• Melting Point: 278-279°C

Safety Information

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

Product Information

• Purity: 97%