MDL 72222

CAT: 0926-QBA79697-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-QBA79697-01Size:50 mg

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CAS Number

40796-97-2

MDL Number

MFCD00865533

Smiles

CN1[C@@H]2CC[C@H]1CC (C2) OC (=O) C3=CC (=CC (=C3) Cl) Cl

Molecular Formula

C15H17Cl2NO2

Molecular Weight

314.21 g/mol

Controlled

Chemical Information

Bemesetron (USAN/INN)

See also: Bemesetron (annotation moved to).

CAS Number	40796-97-2
PubChem CID	671690
IUPAC Name	[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
Molecular Formula	C15H17Cl2NO2
Molecular Weight	314.2
XLogP	4.2
Topological Polar Surface Area	29.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	355

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?

InChIKey

MNJNPLVXBISNSX-PBWFPOADSA-N

Chemical Structure

2D Structure

CAS: 40796-97-2

CID: 671690

Formula: C15H17Cl2NO2

MW: 314.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.2
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	313.0636342
Monoisotopic Mass	313.0636342
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	355
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

Catalog	Name
sc-201132	MDL-72222
0640/50	MDL 72222