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

• ChemBase ID: 12695
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: C1N(Cc2c(C1)c(c(s2)N)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)C
• InChI: InChI=1S/C10H14N2O2S/c1-12-4-3-6-7(5-12)15-9(11)8(6)10(13)14-2/h3-5,11H2,1-2H3
• InChIKey: RJNUPQGDQZMPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: Methyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate; 2-Amino-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c]-pyridine-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 303998-84-7
• MDL Number: MFCD00202112
• PubChem SID: 160976002
• PubChem CID: 2055034

CALCULATED PROPERTIES

• Acid pKa: 17.653423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3693105
• LogD (pH = 7.4): 1.3489767
• Log P: 1.8579594
• Molar Refractivity: 60.6858 cm^3
• Polarizability: 22.67427 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false