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

• ChemBase ID: 234794
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: c1(sc2c(c1N)CCC(C2)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(11(9)15)13(16)17-4/h8H,5-7,15H2,1-4H3
• InChIKey: BIPFQDJTLXZSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337014
• PubChem SID: 164290704
• PubChem CID: 5010282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6140256
• LogD (pH = 7.4): 4.6140256
• Log P: 4.6140256
• Molar Refractivity: 75.2672 cm^3
• Polarizability: 28.391655 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 5.281

Product Information

• Purity: 95%