[2-(9-hydroxy-9H-xanthene-9-carbonyloxy)ethyl](methyl)bis(propan-2-yl)azanium bromide

• ChemBase ID: 171113
• Molecular Formular: C23H30BrNO4
• Molecular Mass: 464.3926
• Monoisotopic Mass: 463.13582045
• SMILES: [Br-].c1ccc2c(c1)C(c1c(O2)cccc1)(C(=O)OCC[N+](C(C)C)(C(C)C)C)O
• Canonical SMILES: O=C(C1(O)c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.[Br-]
• InChI: InChI=1S/C23H30NO4.BrH/c1-16(2)24(5,17(3)4)14-15-27-22(25)23(26)18-10-6-8-12-20(18)28-21-13-9-7-11-19(21)23;/h6-13,16-17,26H,14-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: RDMADSXCPWAZRH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(9-hydroxy-9H-xanthene-9-carbonyloxy)ethyl](methyl)bis(propan-2-yl)azanium bromide
• IUPAC Traditional name: [2-(9-hydroxyxanthene-9-carbonyloxy)ethyl]diisopropylmethylazanium bromide
• Synonyms: N-[2-[[(9-Hydroxy-9H-xanthen-9-yl)carbonyl]oxy]ethyl]-N-methyl-N-(1-methylethyl)-2-propanaminium Bromide; 9-Hydroxypropantheline Bromide; 9-Hydroxy Propantheline Bromide

Database IDs

• CAS Number: 93446-02-7
• PubChem SID: 164227023
• PubChem CID: 179717

CALCULATED PROPERTIES

• Acid pKa: 10.602825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36637855
• LogD (pH = 7.4): -0.3613072
• Log P: -0.36644363
• Molar Refractivity: 120.7015 cm^3
• Polarizability: 43.013565 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H950970

A major impurity of the antimuscarinic agent Propantheline Bromide (P760900).

REFERENCES

• Ford, B.L. et al.: J. Assoc. Off. Anal. Chem., 67, 934 (1984)
• Mourier, P.A.: Analusis, 17, 67 (1984)