6-chloro-4-oxo-8-[(pyrimidin-2-ylsulfanyl)methyl]-4H-chromene-3-carbaldehyde

• ChemBase ID: 231340
• Molecular Formular: C15H9ClN2O3S
• Molecular Mass: 332.76156
• Monoisotopic Mass: 332.00224084
• SMILES: c12c(=O)c(coc1c(cc(c2)Cl)CSc1ncccn1)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2CSc1ncccn1)Cl
• InChI: InChI=1S/C15H9ClN2O3S/c16-11-4-9(8-22-15-17-2-1-3-18-15)14-12(5-11)13(20)10(6-19)7-21-14/h1-7H,8H2
• InChIKey: QGQVNGCAABFFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-oxo-8-[(pyrimidin-2-ylsulfanyl)methyl]-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-oxo-8-[(pyrimidin-2-ylsulfanyl)methyl]chromene-3-carbaldehyde
• Synonyms: 6-Chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)-4H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD03980999
• PubChem SID: 164287250
• PubChem CID: 2363728

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.706267
• LogD (pH = 7.4): 2.7063391
• Log P: 2.70634
• Molar Refractivity: 85.2728 cm^3
• Polarizability: 32.166637 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%