4-[4-chloro-6-(morpholin-4-yl)pyrimidin-2-yl]morpholine

• ChemBase ID: 65746
• Molecular Formular: C12H17ClN4O2
• Molecular Mass: 284.74198
• Monoisotopic Mass: 284.10400348
• SMILES: c1c(nc(nc1N1CCOCC1)N1CCOCC1)Cl
• Canonical SMILES: Clc1cc(nc(n1)N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C12H17ClN4O2/c13-10-9-11(16-1-5-18-6-2-16)15-12(14-10)17-3-7-19-8-4-17/h9H,1-8H2
• InChIKey: KIWUTYCMQNZUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro-6-(morpholin-4-yl)pyrimidin-2-yl]morpholine
• IUPAC Traditional name: 4-[4-chloro-6-(morpholin-4-yl)pyrimidin-2-yl]morpholine
• Synonyms: 4,4'-(6-Chloropyrimidine-2,4-diyl)dimorpholine; 4-[4-chloro-6-(morpholin-4-yl)pyrimidin-2-yl]morpholine; 6-Chloro-2,4-di(4-morpholinyl)pyrimidine; 6-氯-2,4-二(4-吗啉基)嘧啶

Database IDs

• CAS Number: 10244-24-3
• MDL Number: MFCD01873150
• PubChem SID: 162031485
• PubChem CID: 686334

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8860983
• LogD (pH = 7.4): 1.9257574
• Log P: 1.9262877
• Molar Refractivity: 75.8541 cm^3
• Polarizability: 27.508776 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >97%; 97%