2,4-bis(benzyloxy)pyrimidine

• ChemBase ID: 71259
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: n1c(nccc1OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1ccnc(n1)OCc1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-3-7-15(8-4-1)13-21-17-11-12-19-18(20-17)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2
• InChIKey: UYMTZUCWZADKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(benzyloxy)pyrimidine
• IUPAC Traditional name: 2,4-bis(benzyloxy)pyrimidine
• Synonyms: 2,4-Bis(benzyloxy)pyrimidine; 2,4-Dibenzyloxypyrimidine; 2,4-联苄氧基嘧啶

Database IDs

• CAS Number: 7306-79-8
• MDL Number: MFCD06798236
• PubChem SID: 162036849
• PubChem CID: 10447380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4563513
• LogD (pH = 7.4): 4.4565797
• Log P: 4.4565825
• Molar Refractivity: 85.1334 cm^3
• Polarizability: 32.770424 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%