4,6-dichloro-5-nitro-2-(propylsulfanyl)pyrimidine

• ChemBase ID: 290076
• Molecular Formular: C7H7Cl2N3O2S
• Molecular Mass: 268.12038
• Monoisotopic Mass: 266.96360284
• SMILES: CCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
• Canonical SMILES: CCCSc1nc(Cl)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3
• InChIKey: DDEDQHVHVPJFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-nitro-2-(propylsulfanyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-nitro-2-(propylsulfanyl)pyrimidine
• Synonyms: 4,6-Dichloro-5-nitro-2-(propylthio)pyrimidine; 4,6-DICHLORO-5-NITRO-2-PROPYLTHIOPYRIMIDINE

Database IDs

• CAS Number: 145783-14-8
• PubChem SID: 180675607
• PubChem CID: 22268924

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7207189
• LogD (pH = 7.4): 3.7207189
• Log P: 3.7207189
• Molar Refractivity: 62.8017 cm^3
• Polarizability: 23.183073 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%