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CAS No.: | 56414-89-2 |
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Name: | H-PHE-PYRROLIDIDE |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C13H18N2O |
Molecular Weight: | 218.299 |
Synonyms: | Pyrrolidine,1-(2-amino-1-oxo-3-phenylpropyl)-, (S)-;Pyrrolidine,1-[(2S)-2-amino-1-oxo-3-phenylpropyl]- (9CI);(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-amine; |
Density: | 1.135 g/cm3 |
Boiling Point: | 397.4 °C at 760 mmHg |
Flash Point: | 194.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 46.33000 |
LogP: | 1.81700 |
The 1-Propanone,2-amino-3-phenyl-1-(1-pyrrolidinyl)-, (2S)-, with the CAS registry number 56414-89-2, has the systematic name of (2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-amine. It is also called 1-[(2S)-2-Amino-1-oxo-3-phenylpropyl]pyrrolidine. And the molecular formula of this chemical is C13H18N2O.
The physical properties of 1-Propanone,2-amino-3-phenyl-1-(1-pyrrolidinyl)-, (2S)- are as following: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.2; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 5.52; (7)ACD/KOC (pH 5.5): 2.62; (8)ACD/KOC (pH 7.4): 97.63; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 63.83 cm3; (15)Molar Volume: 192.2 cm3; (16)Polarizability: 25.3×10-24cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.135 g/cm3; (19)Flash Point: 194.1 °C; (20)Enthalpy of Vaporization: 64.78 kJ/mol; (21)Boiling Point: 397.4 °C at 760 mmHg; (22)Vapour Pressure: 1.59E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1CCCC1)[C@@H](N)Cc2ccccc2
(2)Std. InChI: InChI=1S/C13H18N2O/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,12H,4-5,8-10,14H2/t12-/m0/s1
(3)Std. InChIKey: XJPALNDNNCWDJU-LBPRGKRZSA-N