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

• ChemBase ID: 296522
• Molecular Formular: C16H18BrN3O
• Molecular Mass: 348.23762
• Monoisotopic Mass: 347.06332421
• SMILES: c1ccc(cc1)COc1c(cnc(n1)N1CCCCC1)Br
• Canonical SMILES: Brc1cnc(nc1OCc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C16H18BrN3O/c17-14-11-18-16(20-9-5-2-6-10-20)19-15(14)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2
• InChIKey: DCCSRNYMWDTVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-5-bromo-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(benzyloxy)-5-bromo-2-(piperidin-1-yl)pyrimidine
• Synonyms: 4-Benzyloxy-5-bromo-2-(1-piperidinyl)pyrimidine; 4-苄氧基-5-溴-2-(1-哌啶)嘧啶

Database IDs

• CAS Number: 885952-22-7
• MDL Number: MFCD06798239
• PubChem SID: 180682053
• PubChem CID: 42553064

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.611464
• LogD (pH = 7.4): 4.616874
• Log P: 4.6169434
• Molar Refractivity: 88.251 cm^3
• Polarizability: 33.03044 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

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%