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

• ChemBase ID: 183537
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1nc[nH]c1.Cl
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1c[nH]cn1.Cl
• InChI: InChI=1S/C12H8N2O3.ClH/c15-7-1-2-8-11(3-7)17-5-9(12(8)16)10-4-13-6-14-10;/h1-6,15H,(H,13,14);1H
• InChIKey: JIPIBVNBPAVEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239447
• PubChem CID: 44726661

CALCULATED PROPERTIES

• Acid pKa: 6.449156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2491156
• LogD (pH = 7.4): 0.32988
• Log P: 1.3013834
• Molar Refractivity: 60.3039 cm^3
• Polarizability: 22.718737 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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