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Name |
1-Pyrrolidinecarboxylicacid, 3-(2-aminoethyl)-, phenylmethyl ester |
EINECS | N/A |
CAS No. | 811842-07-6 | Density | 1.132 g/cm3 |
PSA | 55.56000 | LogP | 2.63210 |
Solubility | N/A | Melting Point |
N/A |
Formula | C14H20N2O2 | Boiling Point | 383.7 °C at 760 mmHg |
Molecular Weight | 248.325 | Flash Point | 185.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-(2-Aminoethyl)pyrrolidine-1-carboxylicacid benzyl ester;Benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate; |
The 1-Pyrrolidinecarboxylicacid, 3-(2-aminoethyl)-, phenylmethyl ester, with the CAS registry number 811842-07-6, is also known as Phenylmethyl 3-(2-aminoethyl)pyrrolidinecarboxylate. This chemical's molecular formula is C14H20N2O2 and molecular weight is 248.324. What's more, both its IUPAC name and systematic name are the same which is called Benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate.
Physical properties about 1-Pyrrolidinecarboxylicacid, 3-(2-aminoethyl)-, phenylmethyl ester are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.74; (4)ACD/LogD (pH 7.4): -1.41; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 70.31 cm3; (15)Molar Volume: 219.3 cm3; (16)Surface Tension: 46.9 dyne/cm; (17)Density: 1.132 g/cm3; (18)Flash Point: 185.8 °C; (19)Enthalpy of Vaporization: 63.22 kJ/mol; (20)Boiling Point: 383.7 °C at 760 mmHg; (21)Vapour Pressure: 4.33E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)N2CCC(CCN)C2
(2) InChI: InChI=1/C14H20N2O2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11,15H2
(3) InChIKey: ZKELBKKCCWEFAG-UHFFFAOYAJ