methyl 4-amino-5-bromothiophene-2-carboxylate

• ChemBase ID: 292659
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: COC(=O)c1cc(N)c(Br)s1
• Canonical SMILES: COC(=O)c1cc(c(s1)Br)N
• InChI: InChI=1S/C6H6BrNO2S/c1-10-6(9)4-2-3(8)5(7)11-4/h2H,8H2,1H3
• InChIKey: SLMFLUFQWGQAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-bromothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-amino-5-bromothiophene-2-carboxylate
• Synonyms: Methyl 4-amino-5-bromothiophene-2-carboxylate

Database IDs

• CAS Number: 89499-51-4
• PubChem SID: 180678190
• PubChem CID: 70701005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9954268
• LogD (pH = 7.4): 1.9954268
• Log P: 1.9954268
• Molar Refractivity: 46.4563 cm^3
• Polarizability: 17.701145 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%