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

• ChemBase ID: 64674
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: c1(sc2c(c1)CCN(C(=O)OC(C)(C)C)C2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)sc(c2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-8-6-9(11(15)16)19-10(8)7-14/h6H,4-5,7H2,1-3H3,(H,15,16)
• InChIKey: FMXNLUVFVPLYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 165947-51-3
• MDL Number: MFCD09878719
• PubChem SID: 162030413
• PubChem CID: 37819040

CALCULATED PROPERTIES

• Acid pKa: 3.3315399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40469646
• LogD (pH = 7.4): -0.8616473
• Log P: 2.55758
• Molar Refractivity: 71.5409 cm^3
• Polarizability: 27.33917 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

Product Information

• Purity: >95%; 95+%