methyl 2-amino-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 118182
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(c2c(sc1N)C(NC(C2)(C)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CC(C)(C)NC2(C)C
• InChI: InChI=1S/C13H20N2O2S/c1-12(2)6-7-8(11(16)17-5)10(14)18-9(7)13(3,4)15-12/h15H,6,14H2,1-5H3
• InChIKey: HLMCIGUSZNXDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5,5,7,7-tetramethyl-4H,6H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-amino-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD11986975
• PubChem SID: 162098494
• PubChem CID: 33679942

CALCULATED PROPERTIES

• Acid pKa: 17.614489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17510055
• LogD (pH = 7.4): 1.2865357
• Log P: 2.869215
• Molar Refractivity: 73.5051 cm^3
• Polarizability: 28.173296 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.102

Product Information

• Purity: 95+%