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

• ChemBase ID: 164660
• Molecular Formular: C16H17ClN4O4S
• Molecular Mass: 396.84858
• Monoisotopic Mass: 396.06590372
• SMILES: c1cc(cc(c1OCC)c1nc2c(c(=O)[nH]1)[nH]nc2CCC)S(=O)(=O)Cl
• Canonical SMILES: CCCc1n[nH]c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)Cl
• InChI: InChI=1S/C16H17ClN4O4S/c1-3-5-11-13-14(21-20-11)16(22)19-15(18-13)10-8-9(26(17,23)24)6-7-12(10)25-4-2/h6-8H,3-5H2,1-2H3,(H,20,21)(H,18,19,22)
• InChIKey: DGAKRSPLTDMENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 139756-31-3
• PubChem SID: 162258795
• PubChem CID: 21250741

CALCULATED PROPERTIES

• Acid pKa: 8.740244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2734828
• LogD (pH = 7.4): 2.255704
• Log P: 2.2737145
• Molar Refractivity: 100.8507 cm^3
• Polarizability: 37.36329 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; DMF; DMSO
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C383500

Intermediate for the preparation of Desmethylsildenafil.