2-[(3-bromophenyl)formamido]-3-hydroxypropanoic acid

• ChemBase ID: 261230
• Molecular Formular: C10H10BrNO4
• Molecular Mass: 288.0947
• Monoisotopic Mass: 286.97931981
• SMILES: C(=O)(NC(C(=O)O)CO)c1cc(Br)ccc1
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C10H10BrNO4/c11-7-3-1-2-6(4-7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(H,15,16)
• InChIKey: GZDCHOSSDQRVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)formamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[(3-bromophenyl)formamido]-3-hydroxypropanoic acid
• Synonyms: 2-[(3-bromophenyl)formamido]-3-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD09943001
• PubChem SID: 164317140
• PubChem CID: 24703746

CALCULATED PROPERTIES

• Acid pKa: 2.644598
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9564687
• LogD (pH = 7.4): -2.6882503
• Log P: 0.8161524
• Molar Refractivity: 59.7781 cm^3
• Polarizability: 22.904995 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%