5-bromo-2-chloro-4-methoxypyrimidine

• ChemBase ID: 68846
• Molecular Formular: C5H4BrClN2O
• Molecular Mass: 223.45506
• Monoisotopic Mass: 221.91955244
• SMILES: c1(nc(c(cn1)Br)OC)Cl
• Canonical SMILES: COc1nc(Cl)ncc1Br
• InChI: InChI=1S/C5H4BrClN2O/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3
• InChIKey: ZPPORMCRNCNFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-methoxypyrimidine
• IUPAC Traditional name: 5-bromo-2-chloro-4-methoxypyrimidine
• Synonyms: 5-Bromo-2-chloro-4-methoxypyrimidine

Database IDs

• CAS Number: 57054-92-9
• MDL Number: MFCD03001373
• PubChem SID: 162034576
• PubChem CID: 3663143

CALCULATED PROPERTIES

• Log P: 2.1638248
• Molar Refractivity: 42.6204 cm^3
• Polarizability: 16.20648 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1638243
• LogD (pH = 7.4): 2.1638248

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.002

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%