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

• ChemBase ID: 26294
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C12H17NO2S/c1-2-7-15-12(14)10-8-5-3-4-6-9(8)16-11(10)13/h2-7,13H2,1H3
• InChIKey: PADGJVHWIWPICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• CAS Number: 302561-09-7
• MDL Number: MFCD00449584
• PubChem SID: 160989601
• PubChem CID: 3773440

CALCULATED PROPERTIES

• Acid pKa: 18.61685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2082586
• LogD (pH = 7.4): 4.2082586
• Log P: 4.2082586
• Molar Refractivity: 65.7423 cm^3
• Polarizability: 24.732533 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