4-(benzyloxy)-2-chloropyrimidin-5-ol

• ChemBase ID: 296377
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1ccc(cc1)COc1c(cnc(n1)Cl)O
• Canonical SMILES: Clc1ncc(c(n1)OCc1ccccc1)O
• InChI: InChI=1S/C11H9ClN2O2/c12-11-13-6-9(15)10(14-11)16-7-8-4-2-1-3-5-8/h1-6,15H,7H2
• InChIKey: URJRKXXIIWYWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-chloropyrimidin-5-ol
• IUPAC Traditional name: 4-(benzyloxy)-2-chloropyrimidin-5-ol
• Synonyms: 4-Benzyloxy-2-chloro-5-pyrimidinol; 4-Benzyloxy-2-chloro-5-hydroxypyrimidine; 4-苄氧基-2-氯-5-羟基嘧啶

Database IDs

• CAS Number: 885952-28-3
• MDL Number: MFCD06798283
• PubChem SID: 180681908
• PubChem CID: 42552982

CALCULATED PROPERTIES

• Acid pKa: 8.239811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8152063
• LogD (pH = 7.4): 2.7588527
• Log P: 2.81598
• Molar Refractivity: 61.5911 cm^3
• Polarizability: 23.28598 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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%