4-chloro-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine

• ChemBase ID: 309683
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c12c(onc2C)ncnc1Cl
• Canonical SMILES: Cc1noc2c1c(Cl)ncn2
• InChI: InChI=1S/C6H4ClN3O/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3
• InChIKey: OWGFMVBNTYVMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
• Synonyms: 4-chloro-3-methylisoxazolo[5,4-d]pyrimidine

Database IDs

• MDL Number: MFCD14704902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7562051
• LogD (pH = 7.4): 0.7562127
• Log P: 0.75621283
• Molar Refractivity: 40.9022 cm^3
• Polarizability: 15.201391 Å^3
• Polar Surface Area: 51.81 Å^2