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CAS No.: | 153439-40-8 |
---|---|
Name: | Fexofenadine hydrochloride |
Molecular Structure: | |
Formula: | C32H39NO4.HCl |
Molecular Weight: | 538.127 |
Synonyms: | Fexofenadine;Allegra;Carboxyterfenadine hydrochloride;Fexofenadine HCl;MDL 16,455A;Telfast; |
EINECS: | 604-906-2 |
Melting Point: | 148-150 °C |
Boiling Point: | 697.3 °C at 760 mmHg |
Flash Point: | 375.5 °C |
Solubility: | DMSO: 32 mg/mL, soluble |
Appearance: | off-white crystalline solid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 81.00000 |
LogP: | 6.25040 |
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The Fexofenadine hydrochloride is an organic compound with the formula C32H39NO4.HCl. The systematic name of this chemical is 2-[4-(1-hydroxy-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butyl)phenyl]-2-methylpropanoic acid hydrochloride (1:1). With the CAS registry number 153439-40-8, it is also named as benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-a,a-dimethyl-, hydrochloride (1:1). The product's categories are Intermediates & Fine Chemicals; Metabolites; Pharmaceuticals. Besides, it should be stored at temperature of -20 °C.
Physical properties about Fexofenadine hydrochloride are: (1)ACD/LogP: 4.80; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 7.88; (6)ACD/BCF (pH 7.4): 8.3; (7)ACD/KOC (pH 5.5): 29.24; (8)ACD/KOC (pH 7.4): 30.79; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 48 Å2; (13)Flash Point: 375.5 °C; (14)Enthalpy of Vaporization: 107.22 kJ/mol; (15)Boiling Point: 697.3 °C at 760 mmHg; (16)Vapour Pressure: 2.08E-20 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O)C(c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4)(C)C
(2)InChI: InChI=1/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H
(3)InChIKey: RRJFVPUCXDGFJB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H
(5)Std. InChIKey: RRJFVPUCXDGFJB-UHFFFAOYSA-N