CAS No.359875-09-5,CT SUPPLEMENT Suppliers

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Basic Information

Molecular Structure:
CAS No.:	359875-09-5
Name:	CT SUPPLEMENT

Formula:	C₃₈H₅₀N₂O₉
Molecular Weight:	678.823
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;
EINECS:	201-069-1
Melting Point:	153-159 °C(lit.)
Boiling Point:	572.6 °C at 760 mmHg
Flash Point:	300.1 °C
Appearance:	UN 3284 6.1/PG 3
Hazard Symbols:	T,Xi
Risk Codes:	41-42/43-36/37/38-25
Safety:	26-39-45-36/37-22
PSA:	33.95000
LogP:	2.92460

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

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

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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