AG0078TM

111790-37-5 | N-(2-Aminoethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

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CAS Number	111790-37-5
Catalog Number	AG0078TM(AGN-PC-0P2JJG)
Chemical Name	N-(2-Aminoethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
IUPAC Name	5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-aminoethyl)pentanamide
InChI	InChI=1S/C12H22N4O2S/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18)/t8-,9-,11-/m0/s1
InChI Key	BNCJEZWKLUBUBB-QXEWZRGKSA-N
MDL Number	MFCD09839905
Molecular Formula	C12H22N4O2S
Molecular Weight	286.3937
SMILES	O=C(NCCN)CCCC[C@@H]1SC[C@]([C@]1([H])N2)([H])NC2=O
Synonyms	BAEA, biotinylamidoethylacetamide, 111790-37-5, N-(2-Aminoethyl)biotinamide, (+)-Biotin-amine, N-(2-Aminoethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide, BAEA, Biotinylamidoethylacetamide, Biotin-EDA, BNCJEZWKLUBUBB-QXEWZRGKSA-N, D-Biotin-EDA, biotinylethylenediamine, (+)-Biotin-NH2, AC1L36EO, N-(2-aminoethyl) biotinamide, SCHEMBL3256514, CTK8E9614, 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-aminoethyl)pentanamide, ZINC5192432, 7453AH, AKOS024464458, AJ-53559, AS-47006, BP-21740, RT-014089, FT-0661789, ST24048287, J-002630, (3aS,4S,6aR)-N-(2-Aminoethyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide, 1H-Thieno(3,4-d)imidazole-4-pentanamide, N-(2-aminoethyl)hexahydro-3-oxo-, (3aS,4S,6aR)-, [3aS-(3a|A,4|A,6a|A)]-N-(2-Aminoethyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide, biotin ethylenediamine, N-aminoethylaminobiotin, C12H22N4O2S, CID83901, C12-H22-N4-O2-S,

Complexity	340
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	286.146g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	286.394g/mol
Monoisotopic Mass	286.146g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	122A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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