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

• ChemBase ID: 180325
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(CCC(CC1)C(=O)OCC)c1nc(ccn1)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C13H19N3O2/c1-3-18-12(17)11-5-8-16(9-6-11)13-14-7-4-10(2)15-13/h4,7,11H,3,5-6,8-9H2,1-2H3
• InChIKey: DWQTVFIZCAZCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1273680-69-5
• MDL Number: MFCD17411841
• PubChem SID: 164236235
• PubChem CID: 55151923

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5255873
• LogD (pH = 7.4): 1.5435145
• Log P: 1.5437481
• Molar Refractivity: 69.588 cm^3
• Polarizability: 26.228285 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%