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

• ChemBase ID: 53301
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: C1Cc2c(CN1C(=O)OC(C)(C)C)cc(s2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-9-8(7-14)6-10(19-9)11(15)16/h6H,4-5,7H2,1-3H3,(H,15,16)
• InChIKey: VYACEHZLOWZZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 165947-48-8
• MDL Number: MFCD08448165
• PubChem SID: 162058064
• PubChem CID: 17750399

CALCULATED PROPERTIES

• Acid pKa: 3.3314466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40460786
• LogD (pH = 7.4): -0.86166817
• Log P: 2.55758
• Molar Refractivity: 71.6513 cm^3
• Polarizability: 27.338062 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+%