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| CAS No.: | 104-16-5 |
|---|---|
| Name: | 1-(3-Chloropropyl)-4-methylpiperazine |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C8H17ClN2 |
| Molecular Weight: | 176.689 |
| Synonyms: | N-(3-Chloropropyl)-N'-methylpiperazine; |
| EINECS: | 203-181-6 |
| Density: | 1.015 g/cm3 |
| Melting Point: | 128-130 °C(Solv: acetone (67-64-1)) |
| Boiling Point: | 242.9 °C at 760 mmHg |
| Flash Point: | 100.7 °C |
| PSA: | 6.48000 |
| LogP: | 0.73850 |
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Specification
The 1-(3-Chloropropyl)-4-methylpiperazine, with the CAS registry number of 104-16-5, is also known as N-(3-Chloropropyl)-N'-methylpiperazine. Its EINECS registry number is 203-181-6. This chemical's molecular formula is C8H17ClN2 and molecular weight is 176.69. What's more, its IUPAC name is 1-(3-Chloropropyl)-4-methylpiperazine.
Physical properties about the 1-(3-Chloropropyl)-4-methylpiperazine are: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.03; (4)ACD/LogD (pH 7.4): -0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 7.65; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 6.48Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 49.09 cm3; (15)Molar Volume: 174 cm3; (16)Surface Tension: 31.5 dyne/cm; (17)Density: 1.015 g/cm3; (18)Flash Point: 100.7 °C; (19)Enthalpy of Vaporization: 47.99 kJ/mol; (20)Boiling Point: 242.9 °C at 760 mmHg; (21)Vapour Pressure: 0.033 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:ClCCCN1CCN(CC1)C
(2) InChI:InChI=1/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
(3) InChIKey:AUERUDPETOKUPT-UHFFFAOYAT
The toxicity data is as follows：
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 104mg/kg (104mg/kg) | Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 33, Pg. 169, 1976. Link to PubMed |