AG002JB3

207844-01-7 | 2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt, hydrate (2:1:2), (αS,3aR,7aS)-

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CAS Number	207844-01-7
Catalog Number	AG002JB3(AGN-PC-0QWMK6)
Chemical Name	2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt, hydrate (2:1:2), (αS,3aR,7aS)-
IUPAC Name	calcium;(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
InChI	InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1
InChI Key	PMRVFZXOCRHXFE-FMEJWYFOSA-L
MDL Number	MFCD09955408
Molecular Formula	C19H27CaNO4
Molecular Weight	373.5000
SMILES	[Ca].C(=O)(C[C@H](Cc1ccccc1)C(=O)O)N1C[C@H]2[C@@H](C1)CCCC2.O
UNII	P5WOR98G68
Synonyms	2-benzyl-3-(hexahydro-2-isoindolinylcarbonyl)propionate, calcium 2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionate dihydrate, KAD 1229, KAD-1229, miti-glinide, mitiglinide, S21403, Mitiglinide calcium, 145525-41-3, Kad-1229, KAD 1229, Mitiglinide calcium hydrate, UNII-P5WOR98G68, Glufast, 207844-01-7, KAD-1229 Calcium Hydrate, 2-Benzyl-3-(hexahydro-2-isoindolinylcarbonyl)propionate, P5WOR98G68, S21403, Calcium 2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionate dihydrate, 2H-Isoindole-2-butanoic acid, octahydro-gamma-oxo-alpha-(phenylmethyl)-, calcium salt, (2(S)-cis)-, Calcium (S)-2-benzyl-4-((3aR,7aS)-hexahydro-1H-isoindol-2(3H)-yl)-4-oxobutanoate, S 21403, mitiglinide-calcium, AK-59611, AC1NUHLY, MFCD09955408, 2C19H24NO3.Ca, SCHEMBL1649332, CHEBI:31740, CTK8E9983, KS-00000ZPO, DTXSID90872410, AKOS015950796, AM84417, RTC-070941, SB19331, AN-15693, LS-173249, TC-070941, FT-0654125, C13326, J-008096, 2H-Isoindole-2-butanoic acid, octahydro-gamma-oxo-alpha-(phenylmethyl)-, calcium salt, hydrate (2:1:2), (alphaS,3aR,7aS)-, calcium (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxo-butanoate, calcium (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate, Mitiglinide, miti-glinide, Mitiglinide calcium dihydrate, UNII-9651C21W3Z, C19H25NO3.1/2Ca, C19-H25-N-O3.1/2Ca, CID5478927, C087255, Calcium 2-benzyl-4-((3aR,7aS)-hexahydro-1H-isoindol-2(3H)-yl)-4-oxobutanoate, (S)-2-Benzyl-4-oxo-4-(cis-perhydroisoindol-2-yl)butyric acid calcium salt dihydrate, Bis((2S)-2-benzyl-3-(cis-hexahydroisoindolin-2-ylcarbonyl)propionate) calcium dihydrate, d-, Mitiglinide Calcium, Calcium 2-benzyl-3-(cis-hexahydro-2-isoindolinyl)propionate dihydrate,

Complexity	411
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	668.314g/mol
Formal Charge	0
Heavy Atom Count	47
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	668.888g/mol
Monoisotopic Mass	668.314g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	121A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number