5-bromo-2-(piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 44711
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: c1(c(ncc(c1)Br)N1CCCCC1)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C11H13BrN2O2/c12-8-6-9(11(15)16)10(13-7-8)14-4-2-1-3-5-14/h6-7H,1-5H2,(H,15,16)
• InChIKey: FLTMCVUUIBGFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(piperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-piperidinonicotinic acid

Database IDs

• MDL Number: MFCD08310557
• PubChem SID: 162049474
• PubChem CID: 25918914

CALCULATED PROPERTIES

• Acid pKa: 2.3426166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3538007
• LogD (pH = 7.4): -0.296633
• Log P: 2.0242252
• Molar Refractivity: 65.6642 cm^3
• Polarizability: 24.299555 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%