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| CAS No.: | 210963-94-3 |
|---|---|
| Name: | METHYL 6-(1-PYRROLIDINYL)NICOTINATE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C11H14N2O2 |
| Molecular Weight: | 206.24 |
| Synonyms: | Methyl 6-pyrrolidinonicotinate;methyl 6-(1-pyrrolidinyl)nicotinate; |
| Density: | 1.177 g/cm3 |
| Melting Point: | 119 °C |
| Boiling Point: | 349.7 °C at 760 mmHg |
| Flash Point: | 165.3 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22 |
| PSA: | 42.43000 |
| LogP: | 1.53340 |
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Specification
This chemical is called Methyl 6-pyrrolidinonicotinate, and its systematic name is methyl 6-pyrrolidin-1-ylpyridine-3-carboxylate. With the molecular formula of C11H14N2O2, its molecular weight is 206.24. The CAS registry number of the chemical is 210963-94-3. Additionally, its product categories are Amines; Blocks; Carboxes; Pyridines.
Other characteristics of Methyl 6-pyrrolidinonicotinate can be summarised as followings: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 10.6; (7)ACD/KOC (pH 5.5): 142.11; (8)ACD/KOC (pH 7.4): 188.43; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.43 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 56.32 cm3; (15)Molar Volume: 175 cm3; (16)Polarizability: 22.32×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 165.3 °C; (20)Enthalpy of Vaporization: 59.42 kJ/mol; (21)Boiling Point: 349.7 °C at 760 mmHg; (22)Vapour Pressure: 4.63E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1cnc(cc1)N2CCCC2
2.InChI: InChI=1/C11H14N2O2/c1-15-11(14)9-4-5-10(12-8-9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
3.InChIKey: OWOKTZZFJFFUKY-UHFFFAOYAI
4.Std. InChI: InChI=1S/C11H14N2O2/c1-15-11(14)9-4-5-10(12-8-9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
5.Std. InChIKey: OWOKTZZFJFFUKY-UHFFFAOYSA-N