6-ethyl-7-hydroxy-3-(1H-imidazol-4-yl)-4H-chromen-4-one hydrochloride

• ChemBase ID: 183245
• Molecular Formular: C14H13ClN2O3
• Molecular Mass: 292.71762
• Monoisotopic Mass: 292.06146997
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1nc[nH]c1.Cl
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1c[nH]cn1.Cl
• InChI: InChI=1S/C14H12N2O3.ClH/c1-2-8-3-9-13(4-12(8)17)19-6-10(14(9)18)11-5-15-7-16-11;/h3-7,17H,2H2,1H3,(H,15,16);1H
• InChIKey: WLCMAVHWWRWRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-(1H-imidazol-4-yl)-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-(1H-imidazol-4-yl)chromen-4-one hydrochloride

Database IDs

• PubChem SID: 164239155
• PubChem CID: 52993297

CALCULATED PROPERTIES

• Acid pKa: 6.706314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2271013
• LogD (pH = 7.4): 1.4992682
• Log P: 2.2593734
• Molar Refractivity: 69.9461 cm^3
• Polarizability: 26.312784 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds