Basic Information | Post buying leads | Suppliers |
Name |
1-Azabicyclo[2.2.2]octane-3-carboxylicacid, methyl ester, hydrochloride (1:1) |
EINECS | N/A |
CAS No. | 54954-73-3 | Density | N/A |
PSA | 29.54000 | LogP | 1.24110 |
Solubility | N/A | Melting Point |
160 °C (dec.) |
Formula | C9H16ClNO2 | Boiling Point | 221.5 °C at 760 mmHg |
Molecular Weight | 205.68 | Flash Point | 85 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1-Azabicyclo[2.2.2]octane-3-carboxylicacid, methyl ester, hydrochloride (9CI);3-Quinuclidinecarboxylic acid, methylester, hydrochloride (6CI);Methyl quinuclidine-3-carboxylate hydrochloride;3-(Methoxycarbonyl)-1-azoniabicyclo[2.2.2]octane chloride;Quinuclidine-3-carboxylic acid methyl ester hydrochloride; |
The 1-Azabicyclo[2.2.2]octane-3-carboxylicacid, methyl ester, hydrochloride (1:1), with the CAS registry number 54954-73-3, is also known as Methyl quinuclidine-3-carboxylate hydrochloride. It belongs to the product category of Quinuclidine derivatives. This chemical's molecular formula is C9H16ClNO2 and molecular weight is 205.68. What's more, its systematic name is 3-(Methoxycarbonyl)-1-azoniabicyclo[2.2.2]octane chloride.
Physical properties of 1-Azabicyclo[2.2.2]octane-3-carboxylicacid, methyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.17; (4)ACD/LogD (pH 7.4): -1.02; (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): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Flash Point: 85 °C; (14)Enthalpy of Vaporization: 45.79 kJ/mol; (15)Boiling Point: 221.5 °C at 760 mmHg; (16)Vapour Pressure: 0.107 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=C(OC)C1C[NH+]2CCC1CC2
(2)InChI: InChI=1S/C9H15NO2.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;/h7-8H,2-6H2,1H3;1H
(3)InChIKey: NDTQASSGEAZYOT-UHFFFAOYSA-N