6-(3-chlorophenyl)-4H,5H,6H,7H-[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7-dione

• ChemBase ID: 115344
• Molecular Formular: C10H5ClN4O3
• Molecular Mass: 264.6247
• Monoisotopic Mass: 264.00501772
• SMILES: n1(c(=O)[nH]c2c(c1=O)non2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]c2c(c1=O)non2
• InChI: InChI=1S/C10H5ClN4O3/c11-5-2-1-3-6(4-5)15-9(16)7-8(12-10(15)17)14-18-13-7/h1-4H,(H,12,14,17)
• InChIKey: HCJHJRKMHKMWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-4H,5H,6H,7H-[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7-dione
• IUPAC Traditional name: 6-(3-chlorophenyl)-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7-dione
• Synonyms: 6-(3-Chlorophenyl)[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7(4H,6H)-dione

Database IDs

• MDL Number: MFCD11986472
• PubChem SID: 162100268
• PubChem CID: 33676965

CALCULATED PROPERTIES

• Acid pKa: 9.705517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8017542
• LogD (pH = 7.4): 1.7997432
• Log P: 1.8017799
• Molar Refractivity: 63.5673 cm^3
• Polarizability: 22.501205 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.708

Product Information

• Purity: 95+%