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

• ChemBase ID: 26295
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc2c1CCCC2)C
• InChI: InChI=1S/C12H17NO2S/c1-7(2)15-12(14)10-8-5-3-4-6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
• InChIKey: ZSGGSRFAUQJEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester

Database IDs

• MDL Number: MFCD00783365
• PubChem SID: 160989602
• PubChem CID: 871834

CALCULATED PROPERTIES

• Acid pKa: 18.609743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.102311
• LogD (pH = 7.4): 4.102311
• Log P: 4.102311
• Molar Refractivity: 65.6371 cm^3
• Polarizability: 24.732544 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.273

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%