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CAS No.: | 3073-59-4 |
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Name: | N,N'-DIACETYL-1,6-DIAMINOHEXANE |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C10H20N2O2 |
Molecular Weight: | 200.281 |
Synonyms: | NSC 95580;Acetamide,N,N'-hexamethylenebis-(6CI,7CI,8CI);1,6-Hexanebisacetoacetamide;DADH;HMBA;Hexamethylene bisacetamide;Hexamethylenediacetamide;N,N'-Diacetylhexamethylenediamine;N,N'-Hexamethylenebisacetamide; |
EINECS: | 211-363-1 |
Density: | 0.974 g/cm3 |
Melting Point: | 128-129 °C(lit.) |
Boiling Point: | 456.7 °C at 760 mmHg |
Flash Point: | 193.2 °C |
Appearance: | white flakes. |
Risk Codes: | 33 |
Safety: | 22-24/25 |
PSA: | 58.20000 |
LogP: | 1.60080 |
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The Acetamide,N,N'-1,6-hexanediylbis- with CAS registry number of 3073-59-4 is also called Hexamethylene bisacetamide. The IUPAC name is N,N'-hexane-1,6-diyldiacetamide. In addition, the formula is C10H20N2O2 and the molecular weight is 200.28.
Physical properties about this chemical are: (1)ACD/LogP: -0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.73; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.55; (8)ACD/KOC (pH 7.4): 9.55; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 55.62 cm3; (15)Molar Volume: 205.4 cm3; (16)Polarizability: 22.05 ×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.974 g/cm3; (19)Flash Point: 193.2 °C; (20)Enthalpy of Vaporization: 71.67 kJ/mol; (21)Boiling Point: 456.7 °C at 760 mmHg; (22)Vapour Pressure: 1.58E-08 mmHg at 25°C.
Preparation of Acetamide,N,N'-1,6-hexanediylbis-: it can be prepared by acetamide and hexane-1,6-diamine. The other product is N-(6-amino-hexyl)-acetamide. The reaction time is 10 hours with heating. And the yield is about 57%.
Uses of Acetamide,N,N'-1,6-hexanediylbis-: it can react with acetic acid anhydride to give tetraacetyl-hexamethylen-diamin. This reaction will need reagent sodium acetate. The reaction time is 20 hours with heating. And the yield is about 68%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCCCCCNC(=O)C)C
(2)InChI: InChI=1/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)
(3)InChIKey: BNQSTAOJRULKNX-UHFFFAOYAR
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
human | TDLo | intravenous | 4270mg/kg/10D (4270mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING BLOOD: THROMBOCYTOPENIA | Cancer Research. Vol. 47, Pg. 5788, 1987. |
mouse | LD50 | intraperitoneal | 4100mg/kg (4100mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Investigational New Drugs. The Journal of New Anticancer Agents. Kluwer Academic Pub., POB 358, Accord Stn., Hingham, MA 02018) V.1- 1983-Vol. 3, Pg. 263, 1985. |
rat | LD50 | intraperitoneal | 3250mg/kg (3250mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Investigational New Drugs. The Journal of New Anticancer Agents. Kluwer Academic Pub., POB 358, Accord Stn., Hingham, MA 02018) V.1- 1983-Vol. 3, Pg. 263, 1985. |