4-(benzyloxy)-5-bromo-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 296493
• Molecular Formular: C15H16BrN3O
• Molecular Mass: 334.21104
• Monoisotopic Mass: 333.04767415
• SMILES: c1ccc(cc1)COc1c(cnc(n1)N1CCCC1)Br
• Canonical SMILES: Brc1cnc(nc1OCc1ccccc1)N1CCCC1
• InChI: InChI=1S/C15H16BrN3O/c16-13-10-17-15(19-8-4-5-9-19)18-14(13)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2
• InChIKey: ZPBDALDYEJGXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-5-bromo-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(benzyloxy)-5-bromo-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-Benzyloxy-5-bromo-2-(1-pyrrolidinyl)pyrimidine; 4-苄氧基-5-溴-2-(1-吡咯基)嘧啶

Database IDs

• CAS Number: 885952-21-6
• MDL Number: MFCD06798238
• PubChem SID: 180682024
• PubChem CID: 42553047

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.166896
• LogD (pH = 7.4): 4.1723056
• Log P: 4.1723747
• Molar Refractivity: 83.65 cm^3
• Polarizability: 31.204115 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• 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%