6-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 18889
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: c1(c2c(sc1)CN(C(=O)OC(C)(C)C)CC2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)scc2C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-8-9(11(15)16)7-19-10(8)6-14/h7H,4-6H2,1-3H3,(H,15,16)
• InChIKey: IAGIOFJILQXGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(tert-butoxycarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 4,7-Dihydro-5H-thieno[2,3-c]pyridine-3,6-dicarboxylic acid 6-tert-butyl ester

Database IDs

• CAS Number: 889939-56-4
• MDL Number: MFCD08098464
• PubChem SID: 160982196
• PubChem CID: 17088037

CALCULATED PROPERTIES

• Acid pKa: 3.53004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46236414
• LogD (pH = 7.4): -0.9410543
• Log P: 2.4251404
• Molar Refractivity: 71.7568 cm^3
• Polarizability: 27.334597 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false