Scopoline

CAT: 0926-FS39239-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-FS39239-01Size:0.25 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

487-27-4

MDL Number

MFCD07783424

Smiles

CN1[C@@H]2CC3C[C@@H]1[C@H] ([C@@H]2O) O3

Molecular Formula

C8H13NO2

Molecular Weight

155.19 g/mol

Controlled

Chemical Information

Scopoline

scopoline has been reported in Datura stramonium with data available.

CAS Number	487-27-4
PubChem CID	25084503
IUPAC Name	(1S,3S,4S,5S,7R)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol
Molecular Formula	C8H13NO2
Molecular Weight	155.19
XLogP	-0.2
Topological Polar Surface Area	32.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	197

SMILES

CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3

InChI

InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1

InChIKey

MEGPURSNXMUDAE-RLMOJYMMSA-N

Chemical Structure

2D Structure

CAS: 487-27-4

CID: 25084503

Formula: C8H13NO2

MW: 155.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	155.19
XLogP3	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	155.094628657
Monoisotopic Mass	155.094628657
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	197
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FS65518-01	Scopolin
FS16424-01	Scopolamine
FS31413-01	Scopine
FA66263-01	Scopolamine hydrobromide
FS32494-01	(-) -Scopolamine hydrochloride
FS27805-01	Scopine hydrochloride
FS10191-01	(-) -Scopolamine N-butyl bromide
FAA02767-01	O-Acetyl scopolamine hydrobromide
FB19454-01	N-Butyl nor scopolamine hydrochloride
GAA10681-01	Scopolamine N-Oxide Hydrobromide Monohydrate

Catalog	Name
112033	Scopoline
TRC-S199020-100MG	Scopoline Butylbromide
sc-473215	Scopoline Methobromide
CS-T-102444	Scopoline Methoiodide-d3
TRC-S199997-10MG	Scopoline Methobromide-d3
RM-T201630-01	Tiotropium Bromide Impurity 30 (Scopoline)