3-[(5-bromopyridin-3-yl)formamido]propanoic acid

• ChemBase ID: 11493
• Molecular Formular: C9H9BrN2O3
• Molecular Mass: 273.08336
• Monoisotopic Mass: 271.97965416
• SMILES: c1(C(=O)NCCC(=O)O)cc(Br)cnc1
• Canonical SMILES: OC(=O)CCNC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C9H9BrN2O3/c10-7-3-6(4-11-5-7)9(15)12-2-1-8(13)14/h3-5H,1-2H2,(H,12,15)(H,13,14)
• InChIKey: UXDDCRYZCDOAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 332874-04-1
• MDL Number: MFCD02050994
• PubChem SID: 160974800
• PubChem CID: 743143

CALCULATED PROPERTIES

• Acid pKa: 2.9694822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.284887
• LogD (pH = 7.4): -3.176388
• Log P: -0.017818563
• Molar Refractivity: 56.283 cm^3
• Polarizability: 21.40215 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false