sodium 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 253036
• Molecular Formular: C10H9N2NaO2S
• Molecular Mass: 244.24543
• Monoisotopic Mass: 244.02824282
• SMILES: c1(c(c2c(s1)nc(cc2C)C)N)C(=O)[O-].[Na+]
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2N)C(=O)[O-].[Na+]
• InChI: InChI=1S/C10H10N2O2S.Na/c1-4-3-5(2)12-9-6(4)7(11)8(15-9)10(13)14;/h3H,11H2,1-2H3,(H,13,14);/q;+1/p-1
• InChIKey: NUOGUHKLJYKJEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: sodium 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: sodium 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 144254-93-3
• MDL Number: MFCD08691308
• PubChem SID: 164308946
• PubChem CID: 23708043

CALCULATED PROPERTIES

• Acid pKa: 4.100103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8398182
• LogD (pH = 7.4): -0.8448669
• Log P: 2.2549481
• Molar Refractivity: 69.4043 cm^3
• Polarizability: 21.855928 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): -1.92

Product Information

• Purity: 95%