6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one hydrobromide

• ChemBase ID: 189483
• Molecular Formular: C19H26BrNO3
• Molecular Mass: 396.31864
• Monoisotopic Mass: 395.1096057
• SMILES: c1(c2c(c(cc(=O)o2)C)cc(c1O)CC)CN1CCC(CC1)C.Br
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2c(c1O)CN1CCC(CC1)C.Br
• InChI: InChI=1S/C19H25NO3.BrH/c1-4-14-10-15-13(3)9-17(21)23-19(15)16(18(14)22)11-20-7-5-12(2)6-8-20;/h9-10,12,22H,4-8,11H2,1-3H3;1H
• InChIKey: UEJAGQXNYGVPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one hydrobromide
• IUPAC Traditional name: 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one hydrobromide

Database IDs

• PubChem SID: 164245393
• PubChem CID: 18593588

CALCULATED PROPERTIES

• Acid pKa: 6.88958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1334338
• LogD (pH = 7.4): 2.3538992
• Log P: 2.429273
• Molar Refractivity: 92.687 cm^3
• Polarizability: 35.431835 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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