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

• ChemBase ID: 44587
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(nc(nc(c1)Cl)C)N1CCOCC1
• Canonical SMILES: Clc1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C9H12ClN3O/c1-7-11-8(10)6-9(12-7)13-2-4-14-5-3-13/h6H,2-5H2,1H3
• InChIKey: UPGDYMACJFZROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-2-methylpyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(6-chloro-2-methylpyrimidin-4-yl)morpholine
• Synonyms: 4-(6-Chloro-2-methyl-4-pyrimidinyl)morpholine; 6-Chloro-2-methyl-4-morpholin-4-ylpyrimidine; 4-(6-Chloro-2-methylpyrimidin-4-yl)morpholine

Database IDs

• CAS Number: 22177-99-7
• MDL Number: MFCD07782031
• PubChem SID: 162049350
• PubChem CID: 20245571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.937835
• LogD (pH = 7.4): 1.9483625
• Log P: 1.9484984
• Molar Refractivity: 57.0294 cm^3
• Polarizability: 20.763744 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%