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550-81-2

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Basic Information
CAS No.: 550-81-2
Name: Amopyroquine
Molecular Structure:
Molecular Structure of 550-81-2 (Amopyroquine)
Formula: C20H20ClN3O
Molecular Weight: 353.851
Synonyms: o-Cresol,4-[(7-chloro-4-quinolyl)amino]-a-1-pyrrolidinyl- (6CI,7CI,8CI);4-[(7-Chloro-4-quinolyl)amino]-a-1-pyrrolidinyl-o-cresol;Amopyroquin;Amopyroquine;
Density: 1.351g/cm3
Melting Point: 197-200°C (dec.)
Boiling Point: 498.1 °C at 760 mmHg
Flash Point: 255.1 °C
PSA: 48.39000
LogP: 4.94410
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Specification

The CAS registry number of Phenol,4-[(7-chloro-4-quinolinyl)amino]-2-(1-pyrrolidinylmethyl)- is 550-81-2. The IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol. In addition, the molecular formula is C20H20ClN3O and the molecular weight is 353.85. It can be used as antimalarial agent.

Physical properties about Phenol,4-[(7-chloro-4-quinolinyl)amino]-2-(1-pyrrolidinylmethyl)- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 6.59; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 28.6 Å2; (13)Index of Refraction: 1.718; (14)Molar Refractivity: 103.26 cm3; (15)Molar Volume: 261.8 cm3; (16)Polarizability: 40.93 ×10-24cm3; (17)Surface Tension: 68.7 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 255.1 °C; (20)Enthalpy of Vaporization: 79.53 kJ/mol; (21)Boiling Point: 498.1 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc4ccc1c(nccc1Nc2cc(c(O)cc2)CN3CCCC3)c4
(2)InChI: InChI=1/C20H20ClN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23)
(3)InChIKey: YNWCUCSDUMVJKR-UHFFFAOYAU