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Flupirtine maleate

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Name

Flupirtine maleate

EINECS 278-225-0
CAS No. 75507-68-5 Density 1.35 g/cm3
PSA 170.59000 LogP 2.71190
Solubility N/A Melting Point 186-188oC
Formula C15H17FN4O2.C4H4O4 Boiling Point 434.9 °C at 760 mmHg
Molecular Weight 420.397 Flash Point 216.8 °C
Transport Information N/A Appearance off-white crystalline powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 75507-68-5 (Flupirtine maleate) Hazard Symbols N/A
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;

 

Flupirtine maleate 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. 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 Å2; (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 following are the toxicity data which has been tested.

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.

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