methyl 5-bromo-2-(piperidin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 44709
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: c1(c(ncc(c1)Br)N1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cnc1N1CCCCC1
• InChI: InChI=1S/C12H15BrN2O2/c1-17-12(16)10-7-9(13)8-14-11(10)15-5-3-2-4-6-15/h7-8H,2-6H2,1H3
• InChIKey: TZDPOWVMOZYSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(piperidin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-(piperidin-1-yl)pyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-piperidinonicotinate

Database IDs

• MDL Number: MFCD09972267
• PubChem SID: 162049472
• PubChem CID: 25918838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0793195
• LogD (pH = 7.4): 3.0806534
• Log P: 3.0806706
• Molar Refractivity: 70.4333 cm^3
• Polarizability: 26.342197 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%