4-chloro-2-methyl-6-phenylfuro[3,2-d]pyrimidine

• ChemBase ID: 52756
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c1(nc(c2c(n1)cc(o2)c1ccccc1)Cl)C
• Canonical SMILES: Cc1nc2cc(oc2c(n1)Cl)c1ccccc1
• InChI: InChI=1S/C13H9ClN2O/c1-8-15-10-7-11(9-5-3-2-4-6-9)17-12(10)13(14)16-8/h2-7H,1H3
• InChIKey: JUFJDDDAZSBKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-phenylfuro[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-phenylfuro[3,2-d]pyrimidine
• Synonyms: 4-Chloro-2-methyl-6-phenylfuro[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD17011882
• PubChem SID: 162057519
• PubChem CID: 10705496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6072612
• LogD (pH = 7.4): 3.6072714
• Log P: 3.6072714
• Molar Refractivity: 66.6956 cm^3
• Polarizability: 27.629393 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%