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Name
Ethyl 6-(pyrrolidin-1-yl)nicotinate
- EINECS
- CAS No. 897399-74-5
- Density 1.15 g/cm3
- Solubility
- Melting Point
- Formula C12H16N2O2
- Boiling Point 362.151 °C at 760 mmHg
- Molecular Weight 220.271
- Flash Point 172.823 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2-(Pyrrolidin-1-yl)pyridine-5-carboxylic acid ethyl ester;6-(Pyrrolidin-1-yl)nicotinic acid ethyl ester;
- PSA 42.43000
- LogP 1.92350
Synthetic route
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123-75-1
pyrrolidine
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49608-01-7
6-chloro-3-pyridinecarboxylic acid ethyl ester
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897399-74-5
6-pyrrolidin-1-yl-nicotinic acid ethyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 60℃; | 80% |
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897399-74-5
6-pyrrolidin-1-yl-nicotinic acid ethyl ester
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210963-95-4
6-(pyrrolidine-1-yl)nicotinic acid
| Conditions | Yield |
|---|---|
| Stage #1: 6-pyrrolidin-1-yl-nicotinic acid ethyl ester With methanol; water; lithium hydroxide In tetrahydrofuran at 20℃; for 0.5h; Stage #2: With hydrogenchloride In water |
Ethyl 6-(pyrrolidin-1-yl)nicotinate Specification
The Ethyl 6-(pyrrolidin-1-yl)nicotinate, with the CAS registry number 897399-74-5, is also known as 3-Pyridinecarboxylic acid, 6-(1-pyrrolidinyl)-, ethyl ester. This chemical's molecular formula is C12H16N2O2 and molecular weight is 220.27. What's more, its systematic name is called Ethyl 6-(1-pyrrolidinyl)nicotinate.
Physical properties about Ethyl 6-(pyrrolidin-1-yl)nicotinate are: (1)ACD/LogP: 2.186; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4) ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 18.99; (6)ACD/BCF (pH 7.4): 26.84; (7)ACD/KOC (pH 5.5): 259.06; (8)ACD/KOC (pH 7.4): 366.20; (9)#H bond acceptors: 4; (10) #H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.43 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 60.955 cm3; (15)Molar Volume: 191.586 cm3; (16)Polarizability: 24.164×10-24cm3; (17)Surface Tension: 46.464 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 172.823 °C; (20)Enthalpy of Vaporization: 60.806 kJ/mol; (21)Boiling Point: 362.151 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1ccc(nc1)N2CCCC2
(2) InChI: InChI=1S/C12H16N2O2/c1-2-16-12(15)10-5-6-11(13-9-10)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3
(3) InChIKey: GBMFXFWSILETIS-UHFFFAOYSA-N
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