5-(6-amino-5-methylpyridin-3-yl)thiophene-2-carboxylic acid

• ChemBase ID: 113968
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(c2cc(c(nc2)N)C)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cnc(c(c1)C)N
• InChI: InChI=1S/C11H10N2O2S/c1-6-4-7(5-13-10(6)12)8-2-3-9(16-8)11(14)15/h2-5H,1H3,(H2,12,13)(H,14,15)
• InChIKey: RHGPTOUJLXZQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-amino-5-methylpyridin-3-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(6-amino-5-methylpyridin-3-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(6-Amino-5-methylpyridin-3-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05885509
• PubChem SID: 162098850
• PubChem CID: 2052640

CALCULATED PROPERTIES

• Acid pKa: 3.3056831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5074688
• LogD (pH = 7.4): -0.33182335
• Log P: 0.53661174
• Molar Refractivity: 63.0226 cm^3
• Polarizability: 24.290155 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.921

Product Information

• Purity: 95+%