4-[4,6-dichloro-5-(2-chloroethyl)pyrimidin-2-yl]morpholine

• ChemBase ID: 65747
• Molecular Formular: C10H12Cl3N3O
• Molecular Mass: 296.58078
• Monoisotopic Mass: 295.00459506
• SMILES: C1CN(CCO1)c1nc(c(c(n1)Cl)CCCl)Cl
• Canonical SMILES: ClCCc1c(Cl)nc(nc1Cl)N1CCOCC1
• InChI: InChI=1S/C10H12Cl3N3O/c11-2-1-7-8(12)14-10(15-9(7)13)16-3-5-17-6-4-16/h1-6H2
• InChIKey: PUTVNEMQQZJURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4,6-dichloro-5-(2-chloroethyl)pyrimidin-2-yl]morpholine
• IUPAC Traditional name: 4-[4,6-dichloro-5-(2-chloroethyl)pyrimidin-2-yl]morpholine
• Synonyms: 4-(4,6-Dichloro-5-(2-chloroethyl)-pyrimidin-2-yl)morpholine

Database IDs

• CAS Number: 1007206-27-0
• MDL Number: MFCD22199256
• PubChem SID: 162031486
• PubChem CID: 56973360

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1424103
• LogD (pH = 7.4): 3.142412
• Log P: 3.142412
• Molar Refractivity: 72.5255 cm^3
• Polarizability: 26.505264 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%