4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride

• ChemBase ID: 164639
• Molecular Formular: C17H19ClN4O4S
• Molecular Mass: 410.87516
• Monoisotopic Mass: 410.08155379
• SMILES: c1(ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)Cl)C
• InChI: InChI=1S/C17H19ClN4O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,23)
• InChIKey: RVVOSOSBFSYZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl chloride
• Synonyms: 3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-benzenesulfonyl Chloride; 5-(5-Chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one; 4-Ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 139756-22-2
• PubChem SID: 162258774
• PubChem CID: 11281339

CALCULATED PROPERTIES

• Acid pKa: 8.979747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.397263
• LogD (pH = 7.4): 2.3874102
• Log P: 2.3973906
• Molar Refractivity: 116.0667 cm^3
• Polarizability: 39.111336 Å^3
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 198-200°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C380005

Sildenafil derivative.

REFERENCES

• Ohmori, J., et al.: J. Med. Chem., 39, 3971 (1996)
• Truss, M., et al.: Drugs Today, 34, 805 (1996)
• Mesaik, M., et al.: Bioorg. Med. Chem., 12, 2049 (1996)