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

• ChemBase ID: 258496
• Molecular Formular: C10H11ClN2O2S
• Molecular Mass: 258.72454
• Monoisotopic Mass: 258.02297628
• SMILES: c1(c(c2c(s1)nc(cc2C)C)N)C(=O)O.Cl
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2N)C(=O)O.Cl
• InChI: InChI=1S/C10H10N2O2S.ClH/c1-4-3-5(2)12-9-6(4)7(11)8(15-9)10(13)14;/h3H,11H2,1-2H3,(H,13,14);1H
• InChIKey: OTBVIQHLDXAGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857820
• PubChem SID: 164314406
• PubChem CID: 43810775

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

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%