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

• ChemBase ID: 26493
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: c1(c(sc2c1CCC(C2)c1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3
• InChIKey: BVXJDKFMMQTUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• CAS Number: 119004-72-7
• MDL Number: MFCD01922029
• PubChem SID: 160989800
• PubChem CID: 603397

CALCULATED PROPERTIES

• Acid pKa: 18.56906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7497516
• LogD (pH = 7.4): 4.7497516
• Log P: 4.7497516
• Molar Refractivity: 81.1133 cm^3
• Polarizability: 30.544014 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.843

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%