AG000URC

130656-51-8 | Nifekalant (hydrochloride)

AG000URC

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CAS Number	130656-51-8
Catalog Number	AG000URC(AGN-PC-0JLNU9)
Chemical Name	Nifekalant (hydrochloride)
IUPAC Name	6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
InChI	InChI=1S/C19H27N5O5.ClH/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29;/h5-8,14,20,25H,3-4,9-13H2,1-2H3;1H
InChI Key	YPVGGQKNWAKOPX-UHFFFAOYSA-N
MDL Number	MFCD00892243
Molecular Formula	C19H28ClN5O5
Molecular Weight	441.9091
SMILES	OCCN(CCNC1=CC(N(C)C(N1C)=O)=O)CCCC2=CC=C([N+]([O-])=O)C=C2.Cl
UNII	TPP5R0MDQS
Synonyms	1,3-dimethyl-6-((2-(N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1H),3H)-pyrimidinedione hydrochloride, MS 551, MS-551, nifekalant, nifekalant hydrochloride, Nifekalant hydrochloride, nifekalant, 130656-51-8, NIFEKALANT HCl, Shinbit, MS 551, MS-551, UNII-TPP5R0MDQS, TPP5R0MDQS, 130636-43-0, DSSTox_CID_26495, DSSTox_RID_81665, DSSTox_GSID_46495, 1,3-Dimethyl-6-((2-(N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1H),3H)-pyrimidinedione hcl, 2,4(1H,3H)-Pyrimidinedione, 6-((2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-, monohydrochloride, 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethyl-pyrimidine-2,4-dione hydrochloride, 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione hydrochloride, SMR000466369, CAS-130636-43-0, NCGC00164637-01, Shinbit (TN), AC1L3U5G, C19H28ClN5O5, MLS000759497, MLS001401449, MLS006010783, SCHEMBL243693, CHEMBL553090, Nifekalant hydrochloride (JAN), DTXSID9046495, CHEBI:31909, CTK8F1271, 2,4(1H,3H)-dione hydrochloride, BCP12511, Tox21_112254, AKOS015900502, Tox21_112254_1, AC-3499, API0003566, CCG-100897, NC00147, NCGC00164637-02, AN-12899, CPD000466369, SAM001246717, amino)ethylamino)-1,3-dimethylpyrimidine-, Nifekalant hydrochloride, >=98% (HPLC), AX8054157, LS-186955, FT-0631132, D01856, 656N518, A806121, C-22375, 6-(2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl), I14-0902, J-005843, 6-(2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione hydrochloride, 6-[[2-[(2-Hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione Hydrochloride, Nifekalant [INN], Nifekalant hydrocchloride, UNII-5VZ7GZM43E, C19H27N5O5.ClH, C19H27N5O5, C19-H27-N5-O5.Cl-H, CID122188, C19-H27-N5-O5, C076259, 1,3-dimethyl-6-((2-(N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1H),3H)-pyrimidinedione hydrochloride, 6-((2-((2-Hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione,

Complexity	613
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	441.178g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	441.913g/mol
Monoisotopic Mass	441.178g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	122A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number