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Apoatropine Hydrochloride

CAT: 0572-TRC-A729050-2.5GSize: 2.5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-A729050-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5978-81-4
Synonyms
(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 2-Phenylpropenoate Hydrochloride (Apoatropine Hydrochloride); Atropine Imp. A (EP); Hyoscyamine Sulfate Imp. G (EP); Hyoscyamine Imp. G (EP); Apoatropine Hydrochloride; (1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 2-Phenylprop-2-enoate Hydrochloride; (1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 2-Phenylpropenoate Hydrochloride; Hyoscyamine Sulphate Imp. G (EP) as Hydrochloride; Atropine Imp. A (EP) as Hydrochloride; Atropine Impurity A as Hydrochloride; Hyoscyamine Sulfate Impurity G; Hyoscyamine Sulfate Impurity G as Hydrochloride; Hyoscyamine Impurity G; Hyoscyamine Impurity G as Hydrochloride
Hazard Statement
Fatal if swallowed; UN number: UN1544; Packing Group: II
Purity
>95% (HPLC)
Smiles
Cl.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(=C)c3ccccc3
Molecular Formula
C17 H21 N O2 . Cl H
Molecular Weight
307.82
InChI
InChI=1S/C17H21NO2.ClH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2;/h3-7,14-16H,1,8-11H2,2H3;1H/t14-,15+,16+;
Additionnal Information
IUPAC name: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Apoatropine hydrochloride
CAS Number5978-81-4
PubChem CID110743
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate;hydrochloride
Molecular FormulaC17H22ClNO2
Molecular Weight307.8
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity372
SMILES
CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3.Cl
InChI
InChI=1S/C17H21NO2.ClH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2;/h3-7,14-16H,1,8-11H2,2H3;1H
InChIKey
RALAARQREFCZJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apoatropine hydrochloride
CAS: 5978-81-4
CID: 110743
Formula: C17H22ClNO2
MW: 307.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass307.1339066
Monoisotopic Mass307.1339066
Topological Polar Surface Area29.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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