AG000CYC

116666-63-8 | Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, hydrochloride (1:2)

AG000CYC

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CAS Number	116666-63-8
Catalog Number	AG000CYC(AGN-PC-0P9CNS)
Chemical Name	Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, hydrochloride (1:2)
IUPAC Name	[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
InChI	InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1
InChI Key	MTJLQTFHJIHXIX-GDUXWEAWSA-N
MDL Number	MFCD00881804
Molecular Formula	C29H40Cl2FN3O3
Molecular Weight	568.5506
SMILES	Cl.COCC(=O)O[C@]1([C@H](C2=CC=C(C=C2CC1)F)C(C)C)CCN(C)CCCC1=NC2=C(N1)C=CC=C2.Cl
UNII	842TUP3PQ8
Synonyms	Mibefradil, Mibefradil Dihydrochloride, Posicor, Ro 40 5967, Ro 40-5967, Ro 405967, Mibefradil dihydrochloride, 116666-63-8, Posicor, Mibefradil (dihydrochloride), MIBEFRADIL 2HCL, Ro 40-5967, UNII-842TUP3PQ8, Mibefradil HCl, Mibefradil hydrochloride, Mibefradil dihydrochloride [USAN], 842TUP3PQ8, RO 40-5967/001, NCGC00094089-01, DSSTox_CID_24204, DSSTox_RID_80117, DSSTox_GSID_44204, (1S,2S)-(2-((3-(2-Benzimidazolyl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate, dihydrochloride, Mibefradil dihydrochloride (USAN), Acetic acid, methoxy-, 2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, dihydrochloride, (1S-cis)-, CAS-116666-63-8, Ro-405967-001, C29H38FN3O3.2ClH, Posicor (TN), Cerate 50, AC1L1TOB, AC1Q3ALR, Mibefradil-dihydrochloride, SCHEMBL120810, C29H38FN3O3.2HCl, CHEMBL1534525, DTXSID8044204, MTJLQTFHJIHXIX-GDUXWEAWSA-N, AOB31771, BCP15607, EX-A2252, Tox21_111244, Tox21_500748, 3848AH, FD5011, HY-15553A, MFCD00881804, AKOS017343957, Tox21_111244_1, CCG-222052, CS-1189, LP00748, SB17509, VA11293, NCGC00161420-06, NCGC00261433-01, Ro-40-5967, BC238043, LS-12466, Mibefradil dihydrochloride; Ro 40-5967, EU-0100748, FT-0631084, Ro-40-5967/001, D05024, M 5441, C-23246, SR-01000075997, J-003469, SR-01000075997-1, (1s,2s)-(2-((3-(2-benzimidazolyl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate dihydrochloride, (1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate dihydrochloride, (1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate dihydrochloride, (1S,2S)-2-[2-[[3-(1H-Benzimidazol-2yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetoacetate dihydrochloride, [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate dihydrochloride, [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate dihydrochloride, Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, hydrochloride (1:2), Acetic acid, methyl-, 2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, dihydrochloride, (1S-cis)-, Acetic acid,2-methoxy-,(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenylester, hydrochloride (1:2), Ro 40-5967; (1S,2S)-2-[2[[3-(2-benzimidazolylpropyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate dihydrochloride, Mibefradil, CID60662, C29-H38-F-N3-O3.2Cl-H, (1S,2S)-2-[2[[3-(2-Benzimidazolylpropyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate hydrate dihydrochloride, 116644-53-2,

Complexity	709
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	567.243g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	568.555g/mol
Monoisotopic Mass	567.243g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	67.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number