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

• ChemBase ID: 53223
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: C1Cc2c(CN1C(=O)OC(C)(C)C)sc(c2C(=O)O)N
• Canonical SMILES: O=C(N1CCc2c(C1)sc(c2C(=O)O)N)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-5-4-7-8(6-15)20-10(14)9(7)11(16)17/h4-6,14H2,1-3H3,(H,16,17)
• InChIKey: YNNBGBZGUCLCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 923010-68-8
• MDL Number: MFCD12031524
• PubChem SID: 162057986
• PubChem CID: 46227379

CALCULATED PROPERTIES

• Acid pKa: 4.152625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0485907
• LogD (pH = 7.4): -0.6529142
• Log P: 2.4122105
• Molar Refractivity: 75.6171 cm^3
• Polarizability: 28.49537 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%