4-[(5-bromopyridin-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 113271
• Molecular Formular: C10H11BrN2O3
• Molecular Mass: 287.10994
• Monoisotopic Mass: 285.99530422
• SMILES: N(c1ncc(Br)cc1)C(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cn1)Br)CCCC(=O)O
• InChI: InChI=1S/C10H11BrN2O3/c11-7-4-5-8(12-6-7)13-9(14)2-1-3-10(15)16/h4-6H,1-3H2,(H,15,16)(H,12,13,14)
• InChIKey: OZNDTAVITINDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyridin-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(5-bromopyridin-2-yl)carbamoyl]butanoic acid
• Synonyms: 5-[(5-Bromopyridin-2-yl)amino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD00725171
• PubChem SID: 162099248
• PubChem CID: 764849

CALCULATED PROPERTIES

• Acid pKa: 3.7242324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20744847
• LogD (pH = 7.4): -1.6932726
• Log P: 1.4360497
• Molar Refractivity: 62.1947 cm^3
• Polarizability: 23.380026 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.164

Product Information

• Purity: 95+%