1-(5-bromopyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 262104
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: N1(c2ncc(cc2)Br)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cn1)Br
• InChI: InChI=1S/C11H13BrN2O2/c12-9-3-4-10(13-6-9)14-5-1-2-8(7-14)11(15)16/h3-4,6,8H,1-2,5,7H2,(H,15,16)
• InChIKey: SNUOLUXXDCFITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(5-bromopyridin-2-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09739754
• PubChem SID: 164318014
• PubChem CID: 16792947

CALCULATED PROPERTIES

• Acid pKa: 3.2895916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37868652
• LogD (pH = 7.4): -0.92929006
• Log P: 1.142323
• Molar Refractivity: 64.4939 cm^3
• Polarizability: 24.322239 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%