5-(6-aminopyridin-3-yl)thiophene-2-carboxylic acid

• ChemBase ID: 113967
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: s1c(ccc1c1cnc(N)cc1)C(=O)O
• Canonical SMILES: Nc1ccc(cn1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C10H8N2O2S/c11-9-4-1-6(5-12-9)7-2-3-8(15-7)10(13)14/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: LIUNTKAXHWHUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-aminopyridin-3-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(6-aminopyridin-3-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(6-Aminopyridin-3-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05885504
• PubChem SID: 162099191
• PubChem CID: 2052633

CALCULATED PROPERTIES

• Acid pKa: 3.3051195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.042811405
• LogD (pH = 7.4): -1.1726905
• Log P: 0.026049169
• Molar Refractivity: 57.9814 cm^3
• Polarizability: 22.528355 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.588

Product Information

• Purity: 95+%