4-(4,6-dichloropyrimidin-2-yl)morpholine

• ChemBase ID: 65745
• Molecular Formular: C8H9Cl2N3O
• Molecular Mass: 234.08256
• Monoisotopic Mass: 233.01226728
• SMILES: c1c(nc(nc1Cl)N1CCOCC1)Cl
• Canonical SMILES: Clc1nc(nc(c1)Cl)N1CCOCC1
• InChI: InChI=1S/C8H9Cl2N3O/c9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h5H,1-4H2
• InChIKey: OXCOCPRVQUEIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,6-dichloropyrimidin-2-yl)morpholine
• IUPAC Traditional name: 4-(4,6-dichloropyrimidin-2-yl)morpholine
• Synonyms: 4-(4,6-Dichloropyrimidin-2-yl)morpholine; 4-(4,6-Dichloro-2-pyrimidinyl)morpholine; 4-(4,6-Dichloro-pyrimidin-2-yl)-morpholine; 4-(4,6-二氯-2-嘧啶基)吗啉

Database IDs

• CAS Number: 10397-13-4
• MDL Number: MFCD05022359
• PubChem SID: 162031484
• PubChem CID: 2772068

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2665057
• LogD (pH = 7.4): 2.2665086
• Log P: 2.2665086
• Molar Refractivity: 57.9036 cm^3
• Polarizability: 21.031376 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.409

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: 95+%; 97%; 98%