ethyl 1-(dichloro-1,3,5-triazin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 78706
• Molecular Formular: C11H14Cl2N4O2
• Molecular Mass: 305.16046
• Monoisotopic Mass: 304.04938107
• SMILES: n1c(nc(nc1N1CCC(C(=O)OCC)CC1)Cl)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C11H14Cl2N4O2/c1-2-19-8(18)7-3-5-17(6-4-7)11-15-9(12)14-10(13)16-11/h7H,2-6H2,1H3
• InChIKey: NLMZCAISETXZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(dichloro-1,3,5-triazin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(dichloro-1,3,5-triazin-2-yl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 216502-45-3
• MDL Number: MFCD00115423
• PubChem SID: 162043469
• PubChem CID: 2774159

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0354753
• LogD (pH = 7.4): 3.0354753
• Log P: 3.0354753
• Molar Refractivity: 75.793 cm^3
• Polarizability: 27.760334 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%