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5685-86-9

Basic Information
CAS No.: 5685-86-9
Name: Pyrantel citrate
Molecular Structure:
Molecular Structure of 5685-86-9 (Pyrantel citrate)
Formula: C17H22N2O7S
Molecular Weight: 398.437
Synonyms: (E)-1,4,5,6-Tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)pyrimidine citrate (1:1);Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-((1E)-2-(2-thienyl)ethenyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1);2-Hydroxypropane-1,2,3-tricarboxylic acid; 1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine;
EINECS: 227-154-3
Boiling Point: 324.4 °C at 760 mmHg
Flash Point: 150 °C
Appearance: Light yellow powder
Hazard Symbols: ToxicT
Risk Codes: 23/24/25-36
Safety: 26-36/37/39-45
PSA: 175.97000
LogP: 0.62030
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Specification

The Pyrantel citrate, with the CAS registry number 5685-86-9, is also known as 1,4,5,6-Tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)pyrimidine citrate. Its EINECS number is 227-154-3. This chemical's molecular formula is C17H22N2O7S and molecular weight is 398.43. What's more, its IUPAC name is 2-Hydroxypropane-1,2,3-tricarboxylic acid.

Physical properties of Pyrantel citrate are: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): -0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.58; (8)ACD/KOC (pH 7.4): 1.58; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.84 Å2; (13)Flash Point: 150 °C; (14)Enthalpy of Vaporization: 56.64 kJ/mol; (15)Boiling Point: 324.4 °C at 760 mmHg; (16)Vapour Pressure: 0.000246 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1CCCN=C1C=CC2=CC=CS2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
(2)Isomeric SMILES: CN1CCCN=C1/C=C/C2=CC=CS2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
(3)InChI: InChI=1S/C11H14N2S.C6H8O7/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,4-6,9H,3,7-8H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b6-5+;
(4)InChIKey: YJGGCARNRYGSPA-IPZCTEOASA-N