2,4-dimethyl 5-amino-3-(bromomethyl)thiophene-2,4-dicarboxylate

• ChemBase ID: 231197
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: c1(c(c(sc1N)C(=O)OC)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1CBr)C(=O)OC)N
• InChI: InChI=1S/C9H10BrNO4S/c1-14-8(12)5-4(3-10)6(9(13)15-2)16-7(5)11/h3,11H2,1-2H3
• InChIKey: NMSHYUGFGVPXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-amino-3-(bromomethyl)thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-amino-3-(bromomethyl)thiophene-2,4-dicarboxylate
• Synonyms: 5-Amino-3-bromomethyl-thiophene-2,4-dicarboxylic acid dimethyl ester

Database IDs

• MDL Number: MFCD06335838
• PubChem SID: 164287107
• PubChem CID: 2117667

CALCULATED PROPERTIES

• Acid pKa: 15.817789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6528885
• LogD (pH = 7.4): 2.6528885
• Log P: 2.6528885
• Molar Refractivity: 63.7092 cm^3
• Polarizability: 23.93832 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%