1-(5-bromopyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 260384
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: N1(c2ncc(cc2)Br)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)Br
• InChI: InChI=1S/C11H13BrN2O2/c12-9-1-2-10(13-7-9)14-5-3-8(4-6-14)11(15)16/h1-2,7-8H,3-6H2,(H,15,16)
• InChIKey: UZHCKHPUYLVRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-bromopyridin-2-yl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 954570-88-8
• MDL Number: MFCD09741285
• PubChem SID: 164316294
• PubChem CID: 16794460

CALCULATED PROPERTIES

• Acid pKa: 3.324529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24199492
• LogD (pH = 7.4): -1.0794525
• Log P: 1.0020819
• Molar Refractivity: 64.6479 cm^3
• Polarizability: 24.322262 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%; 95+%