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

• ChemBase ID: 294341
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: O=C(c1cc(N)c(Br)s1)O
• Canonical SMILES: OC(=O)c1cc(c(s1)Br)N
• InChI: InChI=1S/C5H4BrNO2S/c6-4-2(7)1-3(10-4)5(8)9/h1H,7H2,(H,8,9)
• InChIKey: YYJRQBYVIMZIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89499-42-3
• MDL Number: MFCD01627989
• PubChem SID: 180679872
• PubChem CID: 13205577

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+%; 97%