3-amino-4-bromothiophene-2-carboxylic acid

• ChemBase ID: 814521
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: s1c(c(c(c1)Br)N)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1N)Br
• InChI: InChI=1S/C5H4BrNO2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,7H2,(H,8,9)
• InChIKey: NKHTXVSQLUINPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-bromothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4-bromothiophene-2-carboxylic acid
• Synonyms: 3-amino-4-bromothiophene-2-carboxylic acid

Database IDs

• CAS Number: 215927-34-7

CALCULATED PROPERTIES

• Acid pKa: 4.0868864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70727324
• LogD (pH = 7.4): -0.9735993
• Log P: 2.1335368
• Molar Refractivity: 42.5273 cm^3
• Polarizability: 15.679657 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%