2-(4-bromothiophen-2-yl)-2-(cyclopropylamino)acetic acid

• ChemBase ID: 285028
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: c1(C(C(=O)O)NC2CC2)cc(cs1)Br
• Canonical SMILES: OC(=O)C(c1scc(c1)Br)NC1CC1
• InChI: InChI=1S/C9H10BrNO2S/c10-5-3-7(14-4-5)8(9(12)13)11-6-1-2-6/h3-4,6,8,11H,1-2H2,(H,12,13)
• InChIKey: AMKDKHXJSDJWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)-2-(cyclopropylamino)acetic acid
• IUPAC Traditional name: (4-bromothiophen-2-yl)(cyclopropylamino)acetic acid
• Synonyms: 2-(4-bromothiophen-2-yl)-2-(cyclopropylamino)acetic acid

Database IDs

• MDL Number: MFCD14632432
• PubChem SID: 180670559
• PubChem CID: 56828533

CALCULATED PROPERTIES

• Acid pKa: 1.008234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.102473125
• LogD (pH = 7.4): -0.11622912
• Log P: -0.10237592
• Molar Refractivity: 56.8598 cm^3
• Polarizability: 22.49777 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.194

Product Information

• Purity: 95%