2-{[(2-nitrophenyl)methyl]sulfanyl}pyrimidine

• ChemBase ID: 259055
• Molecular Formular: C11H9N3O2S
• Molecular Mass: 247.27306
• Monoisotopic Mass: 247.04154754
• SMILES: [N+](=O)(c1c(CSc2ncccn2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CSc1ncccn1
• InChI: InChI=1S/C11H9N3O2S/c15-14(16)10-5-2-1-4-9(10)8-17-11-12-6-3-7-13-11/h1-7H,8H2
• InChIKey: MVQYJUAXCDRZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-nitrophenyl)methyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 2-{[(2-nitrophenyl)methyl]sulfanyl}pyrimidine
• Synonyms: 2-{[(2-nitrophenyl)methyl]sulfanyl}pyrimidine

Database IDs

• MDL Number: MFCD11857929
• PubChem SID: 164314965
• PubChem CID: 39870935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.917345
• LogD (pH = 7.4): 2.917417
• Log P: 2.917418
• Molar Refractivity: 67.4137 cm^3
• Polarizability: 24.925419 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%