potassium {4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl}sulfanide

• ChemBase ID: 255911
• Molecular Formular: C15H12KN3O2S
• Molecular Mass: 337.43798
• Monoisotopic Mass: 337.02872932
• SMILES: c12c(nc(nc1NC(=O)c1ccccc1)[S-])oc(c2C)C.[K+]
• Canonical SMILES: [S-]c1nc(NC(=O)c2ccccc2)c2c(n1)oc(c2C)C.[K+]
• InChI: InChI=1S/C15H13N3O2S.K/c1-8-9(2)20-14-11(8)12(17-15(21)18-14)16-13(19)10-6-4-3-5-7-10;/h3-7H,1-2H3,(H2,16,17,18,19,21);/q;+1/p-1
• InChIKey: GCJILBAWVDKBED-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium {4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl}sulfanide
• IUPAC Traditional name: potassium {4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl}sulfanide
• Synonyms: potassium {4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl}sulfanide

Database IDs

• MDL Number: MFCD09802216
• PubChem SID: 164311821
• PubChem CID: 23715002

CALCULATED PROPERTIES

• Acid pKa: 8.609467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7473178
• LogD (pH = 7.4): 3.7226768
• Log P: 3.7476392
• Molar Refractivity: 82.672 cm^3
• Polarizability: 31.771832 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 - 312°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%