4-amino-5-bromothiophene-2-carboxylic acid hydrobromide

• ChemBase ID: 292656
• Molecular Formular: C5H5Br2NO2S
• Molecular Mass: 302.9717
• Monoisotopic Mass: 300.84077341
• SMILES: Br.Nc1c(Br)sc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(s1)Br)N.Br
• InChI: InChI=1S/C5H4BrNO2S.BrH/c6-4-2(7)1-3(10-4)5(8)9;/h1H,7H2,(H,8,9);1H
• InChIKey: PEWMQVBTDAZMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-bromothiophene-2-carboxylic acid hydrobromide
• IUPAC Traditional name: 4-amino-5-bromothiophene-2-carboxylic acid hydrobromide
• Synonyms: 4-Amino-5-bromothiophene-2-carboxylic acid hydrobromide

Database IDs

• CAS Number: 89499-35-4
• PubChem SID: 180678187
• PubChem CID: 13205578

CALCULATED PROPERTIES

• Acid pKa: 4.059558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19714119
• LogD (pH = 7.4): -1.4743863
• Log P: 1.6495328
• Molar Refractivity: 41.6872 cm^3
• Polarizability: 15.709211 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%