4-chloro-5-methoxy-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 44639
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1c(ncc(c1Cl)OC)c1ccncc1
• Canonical SMILES: COc1cnc(nc1Cl)c1ccncc1
• InChI: InChI=1S/C10H8ClN3O/c1-15-8-6-13-10(14-9(8)11)7-2-4-12-5-3-7/h2-6H,1H3
• InChIKey: TVYLSRDFWJSOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-methoxy-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-Chloro-5-methoxy-2-(4-pyridinyl)pyrimidine

Database IDs

• CAS Number: 133661-38-8
• MDL Number: MFCD11841032
• PubChem SID: 162049402
• PubChem CID: 14874430

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8227657
• LogD (pH = 7.4): 1.8257606
• Log P: 1.825799
• Molar Refractivity: 68.3058 cm^3
• Polarizability: 22.403568 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%