ethyl 2-amino-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate

• ChemBase ID: 233202
• Molecular Formular: C13H21NO2S
• Molecular Mass: 255.37634
• Monoisotopic Mass: 255.12929992
• SMILES: c1(c(sc(c1CC(CC)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CC(CC)C)C
• InChI: InChI=1S/C13H21NO2S/c1-5-8(3)7-10-9(4)17-12(14)11(10)13(15)16-6-2/h8H,5-7,14H2,1-4H3
• InChIKey: NBUBHTUMNPLCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD04635882
• PubChem SID: 164289112
• PubChem CID: 3867672

CALCULATED PROPERTIES

• Molar Refractivity: 72.2471 cm^3
• Polarizability: 27.287674 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.719675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.88105
• LogD (pH = 7.4): 4.88105
• Log P: 4.88105

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 5.326

Product Information

• Purity: 95%