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4-[(4-Methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride

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Name

4-[(4-Methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride

EINECS 600-728-4
CAS No. 106261-49-8 Density 1.345g/cm3
PSA 53.01000 LogP 2.54770
Solubility Soluble in water Melting Point 305-307 °C
Formula C13H20Cl2N2O2 Boiling Point 377.2 °C at 760 mmHg
Molecular Weight 307.2161 Flash Point 181.9 °C
Transport Information N/A Appearance Powder
Safety 22-26-36/37/39 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 106261-49-8 (4-[(4-Methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride) Hazard Symbols HarmfulXn
Synonyms

Benzoicacid, 4-[(4-methyl-1-piperazinyl)methyl]-, dihydrochloride (9CI);4-[(4-Methyl-1-piperazinyl)methyl]benzoicacid dihydrochloride;4-[(4-Methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride 0.5 hydrate;Benzoic acid dihydrochloride;

 

4-[(4-Methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride Specification

The CAS registry number of Benzoic acid,4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2) is 106261-49-8. The systematic name is 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride. In addition, the molecular formula is C13H20Cl2N2O2. What's more, it belongs to the class of API Intermediates. And it should be stored in a cool and dry place.

Physical properties about Benzoic acid,4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2) are: (1)ACD/LogP: 0.60; (2)ACD/LogD (pH 5.5): -1.89; (3)ACD/LogD (pH 7.4): -1.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 32.78 Å2; (12)Flash Point: 181.9 °C; (13)Enthalpy of Vaporization: 65.92 kJ/mol; (14)Boiling Point: 377.2 °C at 760 mmHg; (15)Vapour Pressure: 2.32E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. And you should not breathe dust. 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.Cl.O=C(O)c1ccc(cc1)CN2CCN(CC2)C
(2)InChI: InChI=1/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
(3)InChIKey: ISHROKOWRJDOSN-UHFFFAOYAL

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