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115436-74-3

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Basic Information
CAS No.: 115436-74-3
Name: Ipazilide fumarate
Article Data: 2
Molecular Structure:
Molecular Structure of 115436-74-3 (Ipazilide fumarate)
Formula: C28H34N4O5
Molecular Weight: 506.59336
Synonyms: N-(3-(Diethylamino)propyl)-4,5-diphenyl-1H-pyrazole-1-acetamide (E)-2-butenedioate (1:1);N-(3-(Diethylamino)propyl)-4,5-diphenylpyrazole-1-acetamide fumarate (1:1);but-2-enedioic acid; N-(3-diethylaminopropyl)-2-(4,5-diphenylpyrazol-1-yl)acetamide;1H-Pyrazole-1-acetamide, N-(3-(diethylamino)propyl)-4,5-diphenyl-, (E)-2-butenedioate (1:1);1H-Pyrazole-1-acetamide,N-[3-(diethylamino) propyl]-4,5-diphenyl-,(2E)-2- butenedioate (1:1);WIN 54177-4;
Boiling Point: 569.7 °C at 760 mmHg
Flash Point: 298.4 °C
PSA: 128.25000
LogP: 4.61730
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Specification

The Ipazilide fumarate, with the CAS registry number 115436-74-3, is also known as 1H-Pyrazole-1-acetamide, N-(3-(diethylamino)propyl)-4,5-diphenyl-, (E)-2-butenedioate (1:1). This chemical's molecular formula is C28H34N4O5 and molecular weight is 506.59336. Its IUPAC name is called (E)-but-2-enedioic acid; N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide. This chemical's classification codes are Cardiac depressant [anti-arrhythmic]; Drug / Therapeutic Agent.

Physical properties of Ipazilide fumarate: (1)ACD/LogP: 3.53; (2)ACD/LogD (pH 5.5): 0.44; (3)ACD/LogD (pH 7.4): 0.9; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.61; (7)ACD/KOC (pH 7.4): 4.7; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 10; (11)Flash Point: 298.4 °C; (12)Enthalpy of Vaporization: 85.47 kJ/mol; (13)Boiling Point: 569.7 °C at 760 mmHg; (14)Vapour Pressure: 5.4E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O
(2)Isomeric SMILES: CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O
(3)InChI: InChI=1S/C24H30N4O.C4H4O4/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20;5-3(6)1-2-4(7)8/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
(4)InChIKey: KKMOBFCMCCFTDX-WLHGVMLRSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 30mg/kg (30mg/kg) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP Fundamental and Applied Toxicology. Vol. 18, Pg. 581, 1992.