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