Name: Nifekalant hydrochloride
SKU: 130656-51-8

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Basic Information

Molecular Structure:
CAS No.:	130656-51-8
Name:	Nifekalant hydrochloride
Article Data:	1

Formula:	C₁₉H₂₈ClN₅O₅
Molecular Weight:	441.915
Synonyms:	2,4(1H,3H)-Pyrimidinedione,6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-,monohydrochloride (9CI);MS 551;Nifekalant hydrochloride;Shinbit;1,3-Dimethyl-6-((2-(n-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1h),3h)-pyrimidinedione hcl;1,3-Dimethyl-6-[2-(n-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino]-2,4(1h,3h)-pyrimidinedione hydrochloride;Nifekalant 130636-43-0 /;Nifekalant hc;
EINECS:	1533716-785-6
Melting Point:	172-174°
Boiling Point:	597.9 °C at 760 mmHg
Flash Point:	315.4 °C
PSA:	125.32000
LogP:	1.72940

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Specification

This chemical is called Nifekalant hydrochloride, and it can also be named as Ms55. With the CAS number of 130656-51-8, its IUPAC name is 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione hydrochloride. Usually, the molecular formula of Nifekalant hydrochloride is C₁₉H₂₈ClN₅O₅ , and its formula weight is 441.91. In addition, the classification codes of this chemical are Anti-arrhythmia agents and Cardiovascular Agents.

Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.35; (7)ACD/KOC (pH 5.5): 1.13; (8)ACD/KOC (pH 7.4): 51.32; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 102.15 Å²; (15)Flash Point: 315.4 °C; (16)Enthalpy of Vaporization: 93.64 kJ/mol; (17)Boiling Point: 597.9 °C at 760 mmHg; (18)Vapour Pressure: 3.84E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(/C(=C\C(=O)N1C)NCCN(CCCc2ccc([N+]([O-])=O)cc2)CCO)C.Cl
(2)InChI: InChI=1/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
(3)InChIKey: YPVGGQKNWAKOPX-UHFFFAOYAQ
(4)Std. 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
(5)Std. InChIKey: YPVGGQKNWAKOPX-UHFFFAOYSA-N