AG00BZM8

40796-97-2 | 3-Tropanyl-3,5-dichlorobenzoate

AG00BZM8

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CAS Number	40796-97-2
Catalog Number	AG00BZM8(AGN-PC-0RP46I)
Chemical Name	3-Tropanyl-3,5-dichlorobenzoate
IUPAC Name	[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
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?
InChI Key	MNJNPLVXBISNSX-PBWFPOADSA-N
MDL Number	MFCD00865533
Molecular Formula	C15H17Cl2NO2
Molecular Weight	314.2070
SMILES	O=C(OC1C[C@H](N2C)CC[C@@H]2C1)C3=CC(Cl)=CC(Cl)=C3
UNII	O98T3677PA
Synonyms	1 alphaH,3 alphaH,5 alphaH-tropan-3-yl-3,5-dichlorobenzoate, bemesetron, MDL 72222, MDL 72699, MDL-72222, MDL-72699, BEMESETRON, 40796-97-2, MDL 72222, UNII-O98T3677PA, 3-Tropanyl-3,5-dichlorobenzoate, CHEMBL1365455, O98T3677PA, Tropyl 3,5-dichlorobenzoate, Bemesetron [USAN:INN], MDL-72222, Bemesetronum [INN-Latin], DSSTox_CID_22632, DSSTox_RID_80063, DSSTox_GSID_42632, Bemesetronum, CAS-40796-97-2, Tropanyl 3,5-dichlorobenzoate, 1alphaH,5alphaH-Tropan-3alpha-yl 3,5-dichlorobenzoate, endo-8-Methyl-8-azabicyclo(3.2.1)oct-3-yl 3,5-dichlorobenzoate, NCGC00016058-05, Tocris-0640, AC1LDPC6, Bemesetron (USAN/INN), Lopac-T-8160, mdl72222, SCHEMBL195147, SCHEMBL195148, Tropanyl-3,5 dichlorobenzoate, CHEMBL1257101, CHEMBL2107804, DTXSID8042632, BDBM82561, ZINC33131, Benzoic acid, 3,5-dichloro-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-, tropan-3-yl-3,5-dichlorobenzoate, HY-B1541, Tox21_110293, BDBM50155252, MFCD00865533, PDSP2_001503, Tox21_110293_1, ZINC100373652, ZINC101164087, MDL 72,222, NCGC00016058-01, NCGC00016058-02, NCGC00016058-07, NCGC00024702-01, NCGC00186619-01, CAS_40796-97-2, B6389, CS-0013371, D03073, C-19386, (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dichlorobenzoate, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate, Benzoic acid, 3,5-dichloro-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester (9CI), 3,5-Dichlorobenzoic acid (1S,5R,8-anti)-8-methyl-8-azabicyclo[3.2.1]octane-3beta-yl ester, D0V3GT, C15H17Cl2NO2, C15-H17-Cl2-N-O2, CID671690,

Complexity	355
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	313.064g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	314.206g/mol
Monoisotopic Mass	313.064g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	29.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

Certificate of Analysis

Lot Number