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135381-77-0

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Basic Information
CAS No.: 135381-77-0
Name: Flezelastine
Molecular Structure:
Molecular Structure of 135381-77-0 (Flezelastine)
Formula: C29H30FN3O
Molecular Weight: 455.566403
Synonyms: 1(2H)-Phthalazinone,4-[(4-fluorophenyl)methyl]-2-[hexahydro-1-(2-phenylethyl)-1H-azepin-4-yl]-, (?à)-;Flezelastine;4-[(4-Fluorophenyl)methyl]-2-[hexahydro-1-(2-phenylethyl)-1H-azepin-4-yl]-1(2H)-phthalazinone;
Density: 1.18 g/cm3
Boiling Point: 606.7 °C at 760 mmHg
Flash Point: 320.7 °C
PSA: 38.13000
LogP: 5.33400
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Specification

The Flezelastine, with the CAS registry number 135381-77-0, is also known as 4-[(4-Fluorophenyl)methyl]-2-[hexahydro-1-(2-phenylethyl)-1H-azepin-4-yl]-1(2H)-phthalazinone. It belongs to the product category of API. This chemical's molecular formula is C29H30FN3O and molecular weight is 455.566403. What's more, its systematic name is called 4-(4-Fluorobenzyl)-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1(2H)-one and IUPAC name is 4-[(4-Fluorophenyl)methyl]-2-(1-phenethylazepan-4-yl)phthalazin-1-one.

Physical properties about Flezelastine are: (1) ACD/LogP: 5.11; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 2.12; (4) ACD/LogD (pH 7.4): 3.37; (5) ACD/BCF (pH 5.5): 4.61; (6) ACD/BCF (pH 7.4): 82.3; (7) ACD/KOC (pH 5.5): 14.67; (8) ACD/KOC (pH 7.4): 261.63; (9) #H bond acceptors: 4; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 35.91 Å2; (13) Index of Refraction: 1.623; (14) Molar Refractivity: 135.14 cm3; (15) Molar Volume: 382.8 cm3; (16) Surface Tension: 45.4 dyne/cm; (17) Density: 1.18 g/cm3; (18) Flash Point: 320.7 °C; (19) Enthalpy of Vaporization: 90.17 kJ/mol; (20) Boiling Point: 606.7 °C at 760 mmHg; (21) Vapour Pressure: 1.15E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)CC/3=N/N(C(=O)c2ccccc2\3)C5CCCN(CCc4ccccc4)CC5
(2) InChI: InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29
(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
(3) InChIKey: HQFSNUYUXXPVKL-UHFFFAOYAX