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Flupirtine maleate(CAS No. 75507-68-5)

Flupirtine maleate C15H17FN4O2.C4H4O4 (cas 75507-68-5) Molecular Structure

75507-68-5 Structure

Identification and Related Records

【Name】
Flupirtine maleate
【CAS Registry number】
75507-68-5
【Synonyms】
(2-Amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)carbamic acid ethyl ester maleate
Carbamic acid, (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)-, ethyl ester, (Z)-2-butenedioate (1:1)
D-9998
Ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate maleate (1:1)
Flupirtin-maleat
UNII-0VCI53PK4A
W 2964M
【EINECS(EC#)】
278-225-0
【Molecular Formula】
C15H17FN4O2.C4H4O4 (Products with the same molecular formula)
【Molecular Weight】
420.391643
【Inchi】
InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
【InChIKey】
DPYIXBFZUMCMJM-BTJKTKAUSA-N
【Canonical SMILES】
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O
【Isomers smiles】
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=C\C(=O)O)\C(=O)O

Chemical and Physical Properties

【Appearance】
off-white Crystalline powder
【Density】
1.35 g/cm3
【Melting Point】
186-188°C
【Boiling Point】
434.9 °C at 760 mmHg
【Flash Point】
216.8 °C
【Water】
Soluble to 100 mM in DMSO and to 10 mM in Ethanol
【Solubilities】
Soluble to 100 mM in DMSO and to 10 mM in Ethanol
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:420.391643 [g/mol]
Molecular Formula:C19H21FN4O6
H-Bond Donor:5
H-Bond Acceptor:8
Rotatable Bond Count:8
Tautomer Count:12
Exact Mass:420.144513
MonoIsotopic Mass:420.144513
Topological Polar Surface Area:164
Heavy Atom Count:30
Formal Charge:0
Complexity:469
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Safety Statements 】
22-24/25
【Safety】
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
【Specification】

The IUPAC name of Flupirtine maleate is (Z)-but-2-enedioic acid; ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate. With the CAS registry number 75507-68-5, it is also named as Carbamic acid, (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)-, ethyl ester, (Z)-2-butenedioate (1:1). The product's category is Other Potassium Channel Modulators, and the other registry number is 56995-21-2. In addition, its molecular formula is?C15H17FN4O2.C4H4O4 and its molecular weight is 420.40. This chemical is off-white crystalline powder which should be stored at 2-8 °C. Moreover, it has non-opioid analgesic with muscle relaxant properties that can activate K+ channels and indirectly antagonize NMDA receptors. When you are using this chemical, please do?not breathe dust. And you should avoid?contact with skin and eyes.

The other characteristics of Flupirtine maleate can be summarized as: (1)EINECS: 278-225-0; (2)ACD/LogP: 1.46; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.35; (5)ACD/LogD (pH 7.4): 1.45; (6)ACD/BCF (pH 5.5): 5.88; (7)ACD/BCF (pH 7.4): 7.5; (8)ACD/KOC (pH 5.5): 115.33; (9)ACD/KOC (pH 7.4): 147.07; (10)H bond acceptors: 6; (11)H bond donors: 4; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 48.91??2; (14)Density: 1.35 g/cm3; (15)Flash Point: 216.8 °C; (16)Enthalpy of Vaporization: 69.12 kJ/mol; (17)Boiling Point: 434.9 °C at 760 mmHg; (18)Vapour Pressure: 9.1E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)\C=C/C(=O)O.Fc1ccc(cc1)CNc2nc(N)c(NC(=O)OCC)cc2
(2)InChI:InChI=1/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
(3)InChIKey:DPYIXBFZUMCMJM-BTJKTKAUBH
(4)Std. InChI:InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
(5)Std. InChIKey:DPYIXBFZUMCMJM-BTJKTKAUSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 603mg/kg (603mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 35, Pg. 30, 1985.
rat LD50 oral 1660mg/kg (1660mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 35, Pg. 30, 1985.

Use and Manufacturing

【Usage】
Analgesic. Substituted pyridine with central analgesic properties.

Biomedical Effects and Toxicity

【Biological Activity】
Non-opioid analgesic with muscle relaxant properties. Activates K + channels and indirectly antagonizes NMDA receptors. Exhibits neuroprotective actions in a model of cerebral ischemia in mice and reduces apoptosis and necrosis induced by noxious stimuli.
【Pharmacological Action】
- Compounds capable of relieving pain without the loss of CONSCIOUSNESS.
【Therapeutic Uses】
Analgesic. Substituted pyridine with central analgesic properties.
【Biomedical Effects and Toxicity】
Non-opioid analgesic with muscle relaxant properties. Activates K + channels and indirectly antagonizes NMDA receptors. Exhibits neuroprotective actions in a model of cerebral ischemia in mice and reduces apoptosis and necrosis induced by noxious stimuli.

Supplier Location

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