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

• ChemBase ID: 26270
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C11H15NO2S/c1-6-3-4-7-8(5-6)15-10(12)9(7)11(13)14-2/h6H,3-5,12H2,1-2H3
• InChIKey: YHYBWJHQHFHSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01114962
• PubChem SID: 160989577
• PubChem CID: 2756506

CALCULATED PROPERTIES

• Acid pKa: 18.60225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6159475
• LogD (pH = 7.4): 3.6159475
• Log P: 3.6159475
• Molar Refractivity: 61.0183 cm^3
• Polarizability: 22.899761 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.085

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%