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| CAS No.: | 6530-09-2 |
|---|---|
| Name: | 3-Aminoquinuclidine dihydrochloride |
| Article Data: | 10 |
| Molecular Structure: | |
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|
|
| Formula: | C7H14N2.2(HCl) |
| Molecular Weight: | 199.123 |
| Synonyms: | 1-Azabicyclo[2.2.2]octan-3-amine,dihydrochloride (9CI);Quinuclidine, 3-amino-, dihydrochloride (7CI,8CI);1-Azabicyclo[2.2.2]oct-3-ylamine dihydrochloride;3-Amino-1-azabicyclo[2.2.2]octane dihydrochloride;3-Aminoquinuclidinedihydrochloride;NSC 93906; |
| EINECS: | 229-424-6 |
| Density: | 1.06 g/cm3 |
| Melting Point: | 321-323 °C (dec.)(lit.) |
| Boiling Point: | 165.9 °C at 760 mmHg |
| Flash Point: | 51.1 °C |
| Appearance: | off-white solid |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 22-24/25 |
| PSA: | 29.26000 |
| LogP: | 2.28150 |
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Specification
The 3-Aminoquinuclidine dihydrochloride, with its cas register number 6530-09-2, has the IUPAC name of 1-azabicyclo[2.2.2]octan-3-amine dihydrochloride. And this is a kind of white to almost white powder, and it is usually used in the pharmaceutic intermediate, such as the intermediate of Azasetron which is a kind of anticancer drugs. Besides, its product categories are various, including amines; ring systems; building blocks; heterocyclic building blocks; quinuclidines
The characteristics of this chemical are as following: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 2; (3)Exact Mass: 198.069054; (4)MonoIsotopic Mass: 198.069054; (5)Topological Polar Surface Area: 29.3; (6)Heavy Atom Count: 11; (7)Complexity: 106; (8)Undefined Atom Stereo Center Count: 1; (9)Covalently-Bonded Unit Count: 3.
When you are dealing with this chemical, you should be very cautious. This chemical is harmful, and it may cause inflammation to the skin or other mucous membranes, and may even cause damage to health. Besides, it is irritating to eyes, respiratory system and skin. So while using, take the following instructions. Do not breathe dust, and avoid contacting with skin and eyes. You could also go to WGK Germany 3 to obtain more safety information.
Additionally, you could obtain the molecular structure through converting the following datas:
Canonical SMILES: C1CN2CCC1C(C2)N.Cl.Cl
InChI: InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H
InChIKey: STZHBULOYDCZET-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03402 |