7-hydroxy-4-methyl-8-{[(propan-2-yl)amino]methyl}-2H-chromen-2-one hydrochloride

• ChemBase ID: 120097
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: c12c(CNC(C)C)c(ccc1c(cc(=O)o2)C)O.Cl
• Canonical SMILES: CC(NCc1c(O)ccc2c1oc(=O)cc2C)C.Cl
• InChI: InChI=1S/C14H17NO3.ClH/c1-8(2)15-7-11-12(16)5-4-10-9(3)6-13(17)18-14(10)11;/h4-6,8,15-16H,7H2,1-3H3;1H
• InChIKey: WGUVAXVTOHUZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-8-{[(propan-2-yl)amino]methyl}-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 7-hydroxy-8-[(isopropylamino)methyl]-4-methylchromen-2-one hydrochloride
• Synonyms: 7-hydroxy-8-((isopropylamino)methyl)-4-methyl-2H-chromen-2-one hydrochloride

Database IDs

• PubChem SID: 162214450
• PubChem CID: 51051826

CALCULATED PROPERTIES

• Acid pKa: 6.407021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.058208045
• LogD (pH = 7.4): 0.9480847
• Log P: 0.97752833
• Molar Refractivity: 70.2269 cm^3
• Polarizability: 27.02947 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl