ethyl 1-(5-bromopyridin-3-yl)piperidine-4-carboxylate

• ChemBase ID: 293320
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: O=C(C1CCN(c2cc(Br)cnc2)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cncc(c1)Br
• InChI: InChI=1S/C13H17BrN2O2/c1-2-18-13(17)10-3-5-16(6-4-10)12-7-11(14)8-15-9-12/h7-10H,2-6H2,1H3
• InChIKey: CEZIJGBDNLFOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-bromopyridin-3-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-bromopyridin-3-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(5-bromopyridin-3-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 847406-13-7
• MDL Number: MFCD14706144
• PubChem SID: 180678851
• PubChem CID: 71710953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1991193
• LogD (pH = 7.4): 2.208067
• Log P: 2.2081826
• Molar Refractivity: 73.8521 cm^3
• Polarizability: 28.181461 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%