butan-2-yl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26278
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)OC(CC)C
• Canonical SMILES: CCC(OC(=O)c1c(N)sc2c1CCCC2)C
• InChI: InChI=1S/C13H19NO2S/c1-3-8(2)16-13(15)11-9-6-4-5-7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3
• InChIKey: AATLUXISVORLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-yl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: sec-Butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090923
• PubChem SID: 160989585
• PubChem CID: 3621794

CALCULATED PROPERTIES

• Acid pKa: 18.609207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6248336
• LogD (pH = 7.4): 4.6248336
• Log P: 4.6248336
• Molar Refractivity: 70.1611 cm^3
• Polarizability: 26.566975 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false