ethyl 1-(pyrimidin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 294070
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: O=C(C1CCN(c2ncccn2)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C12H17N3O2/c1-2-17-11(16)10-4-8-15(9-5-10)12-13-6-3-7-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3
• InChIKey: QMAXUUVHHTYNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(pyrimidin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(pyrimidin-2-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-pyrimidin-2-yl-piperidine-4-carboxylate

Database IDs

• CAS Number: 111247-60-0
• MDL Number: MFCD01456221
• PubChem SID: 180679601
• PubChem CID: 7009191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4101274
• LogD (pH = 7.4): 1.4123496
• Log P: 1.412378
• Molar Refractivity: 64.9965 cm^3
• Polarizability: 24.46915 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%