4-chloro-5-methoxy-2-(3-nitrophenyl)pyrimidine

• ChemBase ID: 43323
• Molecular Formular: C11H8ClN3O3
• Molecular Mass: 265.65252
• Monoisotopic Mass: 265.02541881
• SMILES: n1c(ncc(c1Cl)OC)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COc1cnc(nc1Cl)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8ClN3O3/c1-18-9-6-13-11(14-10(9)12)7-3-2-4-8(5-7)15(16)17/h2-6H,1H3
• InChIKey: RUUDCLFRBDFWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-(3-nitrophenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-methoxy-2-(3-nitrophenyl)pyrimidine
• Synonyms: 4-Chloro-5-methoxy-2-(3-nitrophenyl)pyrimidine

Database IDs

• MDL Number: MFCD12025887
• PubChem SID: 162048086
• PubChem CID: 40148073

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0154374
• LogD (pH = 7.4): 3.0154588
• Log P: 3.015459
• Molar Refractivity: 77.7874 cm^3
• Polarizability: 25.220615 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%