3-nitro-4-(pyrimidin-2-ylsulfanyl)benzaldehyde

• ChemBase ID: 121411
• Molecular Formular: C11H7N3O3S
• Molecular Mass: 261.25658
• Monoisotopic Mass: 261.0208121
• SMILES: [N+](=O)(c1c(Sc2ncccn2)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ncccn1
• InChI: InChI=1S/C11H7N3O3S/c15-7-8-2-3-10(9(6-8)14(16)17)18-11-12-4-1-5-13-11/h1-7H
• InChIKey: ZCCDTCNRWIVGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(pyrimidin-2-ylsulfanyl)benzaldehyde
• IUPAC Traditional name: 3-nitro-4-(pyrimidin-2-ylsulfanyl)benzaldehyde
• Synonyms: 3-nitro-4-(pyrimidin-2-ylthio)benzaldehyde; 3-Nitro-4-(pyrimidin-2-ylsulfanyl)-benzaldehyde

Database IDs

• MDL Number: MFCD03964605
• PubChem SID: 162215764
• PubChem CID: 893860

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.569743
• LogD (pH = 7.4): 2.5697572
• Log P: 2.5697575
• Molar Refractivity: 69.2611 cm^3
• Polarizability: 25.016912 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.038

Product Information

• Purity: 95%