CAS 80-49-9|HOMATROPINE METHYL BROMIDE|3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide|3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8...

General Information

Structure

Molecular Formula

C₁₇H₂₄BrNO₃

Molecular Mass

370.28136

Exact Mass

369.09395563

Charge

InChI

InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1

InChIKey

FUFVKLQESJNNAN-UHFFFAOYSA-M

Canonic Smiles

OC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]

Isomeric Smiles

[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

-2.57

LogD (pH = 5.5)

-2.57

Log P

-2.57

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

11.99

Polar Surface Area

46.53

Polarizability

31.18

Molar Refractivity

91.72

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

HOMATROPINE METHYL BROMIDETropinium methobromide mandelate8-Methylhomatropinium bromideMethylhomatropinum bromatumhomatropine methylbromideMethylhomatropine bromide3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelateOmatropina metilbromuro

IUPAC Traditional name

3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide methylhomatropine bromide

IUPAC name

3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide

International Nonproprietary Name (INN)

homatropine methylbromidemetilbromuro de homatropinahomatropini methylbromidummethylbromure d'homatropine

Names and Identifiers

Registration numbers

CAS Number

80-49-9

EC Number

201-284-0