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

• ChemBase ID: 41232
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: c1(c(sc2c1CCN(C(=O)OC(C)(C)C)C2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(18)16-6-5-8-9(7-16)21-11(15)10(8)12(17)19-4/h5-7,15H2,1-4H3
• InChIKey: LGHKBJKZINPCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl 3-methyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• IUPAC Traditional name: 6-tert-butyl 3-methyl 2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• Synonyms: 2-Amino-3-6-(tert-butoxycarbonyl)-3-(methoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine; 6-tert-Butyl 3-methyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)dicarboxylate; Methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate, N6-BOC protected; 6-(tert-butyl) 3-methyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate; 6-(tert-Butyl) 3-methyl 2-amino-4,7-dihydro-thieno[2,3-c]pyridine-3,6(5H)-dicarboxylate; 6-tert-butyl 3-methyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

Database IDs

• CAS Number: 877041-47-9
• MDL Number: MFCD06200952
• PubChem SID: 162045995
• PubChem CID: 2763860

CALCULATED PROPERTIES

• Acid pKa: 17.47648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7581046
• LogD (pH = 7.4): 2.7581046
• Log P: 2.7581046
• Molar Refractivity: 80.3862 cm^3
• Polarizability: 30.558533 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 166 °C; 165-166°C
• Hydrophobicity(logP): 3.449

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%