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| CAS No.: | 98548-90-4 |
|---|---|
| Name: | Methyl 3-pyrrolidinecarboxylate |
| Molecular Structure: | |
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| Formula: | C6H11NO2 |
| Molecular Weight: | 129.159 |
| Synonyms: | Methylpyrrolidine-3-carboxylate; |
| Density: | 1.056 g/cm3 |
| Boiling Point: | 169.9 °C at 760 mmHg |
| Flash Point: | 56.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 38.33000 |
| LogP: | 0.09770 |
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Specification
The Methyl 3-pyrrolidinecarboxylate, with the CAS registry number 98548-90-4, is also known as 3-Pyrrolidinecarboxylic acid, methyl ester. This chemical's molecular formula is C6H11NO2 and molecular weight is 129.16. Its IUPAC name is called methyl (3S)-pyrrolidin-1-ium-3-carboxylate.
Physical properties of Methyl 3-pyrrolidinecarboxylate: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.09; (4)ACD/LogD (pH 7.4): -2.4; (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: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.447; (13)Molar Refractivity: 32.74 cm3; (14)Molar Volume: 122.3 cm3; (15)Surface Tension: 32.6 dyne/cm; (16)Density: 1.055 g/cm3; (17)Flash Point: 56.5 °C; (18)Enthalpy of Vaporization: 40.63 kJ/mol; (19)Boiling Point: 169.9 °C at 760 mmHg; (20)Vapour Pressure: 1.51 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1CC[NH2+]C1
(2)Isomeric SMILES: COC(=O)[C@H]1CC[NH2+]C1
(3)InChI: InChI=1S/C6H11NO2/c1-9-6(8)5-2-3-7-4-5/h5,7H,2-4H2,1H3/p+1/t5-/m0/s1
(4)InChIKey: VVWWZOKQKXPVIV-YFKPBYRVSA-O