2-[1-(5-bromothiophen-2-yl)-N-methylformamido]acetic acid

• ChemBase ID: 261213
• Molecular Formular: C8H8BrNO3S
• Molecular Mass: 278.12302
• Monoisotopic Mass: 276.94082612
• SMILES: c1(C(=O)N(CC(=O)O)C)sc(cc1)Br
• Canonical SMILES: CN(C(=O)c1ccc(s1)Br)CC(=O)O
• InChI: InChI=1S/C8H8BrNO3S/c1-10(4-7(11)12)8(13)5-2-3-6(9)14-5/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: RJFITWAKMVXQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-bromothiophen-2-yl)-N-methylformamido]acetic acid
• IUPAC Traditional name: [1-(5-bromothiophen-2-yl)-N-methylformamido]acetic acid
• Synonyms: 2-[(5-bromothiophen-2-yl)-N-methylformamido]acetic acid

Database IDs

• MDL Number: MFCD09814812
• PubChem SID: 164317123
• PubChem CID: 20120560

CALCULATED PROPERTIES

• Acid pKa: 2.8687773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9836932
• LogD (pH = 7.4): -1.8913956
• Log P: 1.5968515
• Molar Refractivity: 54.687 cm^3
• Polarizability: 21.103617 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.508

Product Information

• Purity: 95%