3-[2-Hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide

ChemSpider ID: 6394
Molecular Formula: C₁₇H₂₄BrNO₃
Monoisotopic mass: 369.093964 Da
Systematic name

3-[2-Hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
SMILES and InChIs

SMILES:

[Br-].O=C(OC2CC1[N+](C)(C(CC1)C2)C)C(O)c3ccccc3 Copied

Std. 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 Copied

Std. InChIKey:

FUFVKLQESJNNAN-UHFFFAOYSA-M Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

DL-Homatropine methyl bromide

HOMAPIN-10

HOMAPIN-5

Humulon lead salt

Hycodan, probilagol

Methyl Bromide Homatropine

Methylhomatropine

Npvatropine

201-284-0 [EINECS]

3-[2-hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide [ACD/IUPAC Name]

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

D02070 [DBID]

NSC 34399 [DBID]

NSC34399 [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Data supplied by datasources and users.

miscellaneous
- Source: semisynthetic

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-1.845	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.85	ACD/LogD (pH 7.4):	-1.85
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	2.36	ACD/KOC (pH 7.4):	2.36
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	35.53 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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3-[2-Hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide

SMILES:

Std. InChI:

Std. InChIKey:

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3-[2-Hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide

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Std. InChI:

Std. InChIKey:

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