Name: METHYL 3-QUINUCLIDINECARBOXYLATE HYDROCHLORIDE
SKU: 54954-73-3

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Basic Information

Molecular Structure:
CAS No.:	54954-73-3
Name:	METHYL 3-QUINUCLIDINECARBOXYLATE HYDROCHLORIDE

Formula:	C₉H₁₆ClNO₂
Molecular Weight:	205.68
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;
Melting Point:	160 °C (dec.)
Boiling Point:	221.5 °C at 760 mmHg
Flash Point:	85 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	29.54000
LogP:	1.24110

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Specification

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