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75507-68-5

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