Napitane

CAT: 0127-BUP07860-06Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07860-06Size:200 mg

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

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CAS Number

148152-63-0

Synonyms

ABT 200, A 75200, A75200, A-75200

Purity

=98%

Smiles

C([C@H]1C2=C(C3=C(C=C2)OCO3)CCC1)N4C[C@H](CC4)C5=CC=CC=C5

Chemical Information

Napitane

structure given in first source

CAS Number	148152-63-0
PubChem CID	9927709
IUPAC Name	(3R)-3-phenyl-1-[[(6R)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]methyl]pyrrolidine
Molecular Formula	C22H25NO2
Molecular Weight	335.4
XLogP	4.6
Topological Polar Surface Area	21.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	449

SMILES

C1C[C@H](C2=C(C1)C3=C(C=C2)OCO3)CN4CC[C@@H](C4)C5=CC=CC=C5

InChI

InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2/t17-,18-/m0/s1

InChIKey

HAEPGZUGYMHCJE-ROUUACIJSA-N

Chemical Structure

2D Structure

CAS: 148152-63-0

CID: 9927709

Formula: C22H25NO2

MW: 335.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	335.4
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	335.188529040
Monoisotopic Mass	335.188529040
Topological Polar Surface Area	21.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	449
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes