4-(6-chloro-2-phenylpyrimidin-4-yl)morpholine

• ChemBase ID: 41884
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: n1c(cc(nc1c1ccccc1)Cl)N1CCOCC1
• Canonical SMILES: Clc1cc(nc(n1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C14H14ClN3O/c15-12-10-13(18-6-8-19-9-7-18)17-14(16-12)11-4-2-1-3-5-11/h1-5,10H,6-9H2
• InChIKey: BCZUTFTXOOUHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-2-phenylpyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(6-chloro-2-phenylpyrimidin-4-yl)morpholine
• Synonyms: 4-(6-Chloro-2-phenyl-4-pyrimidinyl)morpholine

Database IDs

• CAS Number: 343373-72-8
• MDL Number: MFCD00754198
• PubChem SID: 162046647
• PubChem CID: 1101911

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7901301
• LogD (pH = 7.4): 3.7918165
• Log P: 3.791838
• Molar Refractivity: 87.8161 cm^3
• Polarizability: 29.212585 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%