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CAS No.: | 72351-49-6 |
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Name: | 1-BENZYLPYRROLIDINE-3-CARBALDEHYDE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H15NO |
Molecular Weight: | 189.257 |
Synonyms: | 1-Benzyl-3-pyrrolidinecarboxaldehyde;N-Benzylpyrrolidine-3-carboxaldehyde;1-benzylpyrrolidine-3-carbaldehyde; |
Density: | 1.149 g/cm3 |
Boiling Point: | 280.7 °C at 760 mmHg |
Flash Point: | 98.4 °C |
PSA: | 20.31000 |
LogP: | 1.64530 |
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The 1-Boc-pyrrolidine-3-carbaldehyde, with the CAS registry number 72351-49-6, has the systematic name and IUPAC name of 1-benzylpyrrolidine-3-carbaldehyde. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C12H15NO.
The characteristics of 1-Boc-pyrrolidine-3-carbaldehyde are as followings: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.24; (4)ACD/LogD (pH 7.4): 0.35; (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): 10.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 57.78 cm3; (15)Molar Volume: 164.6 cm3; (16)Polarizability: 22.9×10-24cm3; (17)Surface Tension: 54.6 dyne/cm; (18)Density: 1.149 g/cm3; (19)Flash Point: 98.4 °C; (20)Enthalpy of Vaporization: 51.95 kJ/mol; (21)Boiling Point: 280.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00373 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=CC2CN(Cc1ccccc1)CC2
(2)InChI: InChI=1/C12H15NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
(3)InChIKey: PAMPHILDHRTJLG-UHFFFAOYAB