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

• ChemBase ID: 240366
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: c1(sc(c(c1)Br)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(s1)N)Br
• InChI: InChI=1S/C6H6BrNO2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,8H2,1H3
• InChIKey: RYHZBKZOGZTSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18910335
• PubChem SID: 164296276
• PubChem CID: 71756534

CALCULATED PROPERTIES

• Acid pKa: 18.551378
• 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: 17.684622 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%