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Sibutramine hydrochloride monohydrate

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Name Sibutramine hydrochloride monohydrate EINECS
CAS No. 125494-59-9 Density
Solubility Melting Point 193-195.5 °C
Formula C17H29Cl2NO Boiling Point 342.6 °C at 760 mmHg
Molecular Weight 334.33 Flash Point 161 °C
Transport Information Appearance white solid
Safety 22-24/25-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 125494-59-9 (Cyclobutanemethanamine,1-(4-chlorophenyl)-N,N-dimethyl-a-(2-methylpropyl)-, hydrochloride, hydrate (1:1:1)) Hazard Symbols IrritantXi
Synonyms

Cyclobutanemethanamine,1-(4-chlorophenyl)-N,N-dimethyl-a-(2-methylpropyl)-, hydrochloride, monohydrate (9CI);Sibutraminehydrochloride monohydrate;

 

Standards and Recommendations

Factory Standard

Specification

The Sibutramine hydrochloride monohydrate is as antidepressant with the formula C17H29Cl2NO. The IUPAC name of this chemical is 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine hydrate hydrochloride. With the CAS registry number 125494-59-9, it is also named as (+-)-1-(p-Chlorophenyl)-alpha-isobutyl-N,N-dimethylcyclobutanemethylamine hydrochloride monohydrate. The product's categories are Anilines, Aromatic Amines and Nitro Compounds; Intermediates & Fine Chemicals; Pharmaceuticals. It is white solid which should be stored at room temperature.

The other characteristics of Sibutramine hydrochloride monohydrate can be summarized as: (1)ACD/LogP: 5.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 6.77; (6)ACD/BCF (pH 7.4): 46.88; (7)ACD/KOC (pH 5.5): 18.41; (8)ACD/KOC (pH 7.4): 127.4; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 3.24 Å2; (13)Flash Point: 161 °C; (14)Enthalpy of Vaporization: 58.64 kJ/mol; (15)Boiling Point: 342.6 °C at 760 mmHg; (16)Vapour Pressure: 7.45E-05 mmHg at 25°C; (17)Rotatable Bond Count: 5; (18)Exact Mass: 333.16262; (19)MonoIsotopic Mass: 333.16262; (20)Topological Polar Surface Area: 4.2; (21)Heavy Atom Count: 21; (22)Complexity: 275.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. So people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.Clc1ccc(cc1)C2(C(N(C)C)CC(C)C)CCC2.O
2. InChI:InChI=1/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2

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