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Maropitant citrate

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Name

Maropitant citrate

EINECS 201-069-1
CAS No. 359875-09-5 Density N/A
PSA 33.95000 LogP 2.92460
Solubility N/A Melting Point 153-159 °C(lit.)
Formula C38H50N2O9 Boiling Point 572.6 °C at 760 mmHg
Molecular Weight 678.823 Flash Point 300.1 °C
Transport Information N/A Appearance UN 3284 6.1/PG 3
Safety 26-39-45-36/37-22 Risk Codes 41-42/43-36/37/38-25
Molecular Structure Molecular Structure of 359875-09-5 (CT SUPPLEMENT) Hazard Symbols ToxicT,IrritantXi
Synonyms

CJ-11,972;(7S,8S)-7-Benzhydryl-N-[(2-methoxy-5-tert-butyl-phenyl)methyl]-1-azabicyclo[2.2.2]octan-8-amine; 2-hydroxypropane-1,2,3-tricarboxylic acid; hydrate;

 

Maropitant citrate Synthetic route

147116-67-4

(2S,3S)-N-(5-tert-butyl-2-methoxyphenyl)methyl-2-diphenylmethyl-1-azabicyclo[2.2.2]octane-3-amine

77-92-9

citric acid

359875-09-5

(2S,3S)-2-benzhydryl-N-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine citrate monohydrate

Conditions
ConditionsYield
With water In acetone at 38 - 42℃;

Maropitant citrate Specification

The Maropitant citrate, with the CAS registry number 359875-09-5, is also known as (7S,8S)-7-Benzhydryl-N-[(2-methoxy-5-tert-butyl-phenyl)methyl]-1-azabicyclo[2.2.2]octan-8-amine; 2-hydroxypropane-1,2,3-tricarboxylic acid; hydrate. This chemical's molecular formula is C38H50N2O9 and molecular weight is 678.81. What's more, its systematic name is (2S,3S)-2-(Diphenylmethyl)-N-[2-methoxy-5-(2-methyl-2-propanyl)benzyl]quinuclidin-3-amine 2-hydroxy-1,2,3-propanetricarboxylate hydrate (1:1:1). Its classification code is Anti-emetic.

Physical properties of Maropitant citrate are: (1)ACD/LogP: 7.764; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 15.71 Å2; (7)Flash Point: 300.1 °C; (8)Enthalpy of Vaporization: 85.83 kJ/mol; (9)Boiling Point: 572.6 °C at 760 mmHg; (10)Vapour Pressure: 4.05E-13 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. It is irritating to eyes, respiratory system and skin. It has a risk of serious damage to eyes and may cause sensitisation by inhalation and skin contact. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)(CC(=O)O)CC(=O)O.O.O(c1ccc(cc1CN[C@@H]2[C@@H](N3CCC2CC3)C(c4ccccc4)c5ccccc5)C(C)(C)C)C
(2)Std. InChI: InChI=1S/C32H40N2O.C6H8O7.H2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10;/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t30-,31-;;/m0../s1
(3)Std. InChIKey: PGVSXRHFXJOMGW-YBZGWEFGSA-N

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