2-[(5-bromopyridin-3-yl)formamido]-3-hydroxypropanoic acid

• ChemBase ID: 14440
• Molecular Formular: C9H9BrN2O4
• Molecular Mass: 289.08276
• Monoisotopic Mass: 287.97456878
• SMILES: c1(C(=O)NC(C(=O)O)CO)cc(cnc1)Br
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C9H9BrN2O4/c10-6-1-5(2-11-3-6)8(14)12-7(4-13)9(15)16/h1-3,7,13H,4H2,(H,12,14)(H,15,16)
• InChIKey: RJEMXVWNQSGPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-3-yl)formamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[(5-bromopyridin-3-yl)formamido]-3-hydroxypropanoic acid
• Synonyms: 2-[(5-Bromo-pyridine-3-carbonyl)-amino]-3-hydroxy-propionic acid

Database IDs

• MDL Number: MFCD02221682
• PubChem SID: 160977747
• PubChem CID: 2893645

CALCULATED PROPERTIES

• Acid pKa: 2.460878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4270453
• LogD (pH = 7.4): -3.9191601
• Log P: -0.80500424
• Molar Refractivity: 57.6212 cm^3
• Polarizability: 22.129732 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false