3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 12824
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c12c(c(cc(n1)C)C)c(c(s2)C(=O)O)N
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2N)C(=O)O
• InChI: InChI=1S/C10H10N2O2S/c1-4-3-5(2)12-9-6(4)7(11)8(15-9)10(13)14/h3H,11H2,1-2H3,(H,13,14)
• InChIKey: DHDJIMYHPMEMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid; 3-Amino-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 58327-76-7
• MDL Number: MFCD01085687
• PubChem SID: 160976131
• PubChem CID: 675975

CALCULATED PROPERTIES

• Acid pKa: 4.100103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8398182
• LogD (pH = 7.4): -0.8448669
• Log P: 2.2549481
• Molar Refractivity: 58.5672 cm^3
• Polarizability: 21.971706 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.631

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%