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| CAS No.: | 115687-29-1 |
|---|---|
| Name: | 1-BENZYL-PYRROLIDINE-3-CARBOXYLIC ACID AMIDE |
| Molecular Structure: | |
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|
|
| Formula: | C12H16N2O |
| Molecular Weight: | 204.272 |
| Synonyms: | 1-Benzyl-3-pyrrolidinecarboxamide;1-Benzylpyrrolidine-3-carboxylic acid amide;1-Benzylpyrrolidine-3-carboxamide; |
| Density: | 1.157 g/cm3 |
| Boiling Point: | 376.734 °C at 760 mmHg |
| Flash Point: | 181.642 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 45 |
| PSA: | 46.33000 |
| LogP: | 1.63200 |
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Specification
The IUPAC name of 1-Benzylpyrrolidine-3-carboxamide is 1-benzylpyrrolidine-3-carboxamide. With the CAS registry number 115687-29-1, it is also named as 3-Pyrrolidinecarboxamide,1-(phenylmethyl)-. The product's category is Pharmacetical. In addition, its molecular formula is C12H16N2O and its molecular weight is 204.27.
The other characteristics of 1-Benzylpyrrolidine-3-carboxamide can be summarized as: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 14; (8)H bond acceptors: 3; (9)H bond donors: 2; (10)Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.33 Å2; (12)Index of Refraction: 1.587; (13)Molar Refractivity: 59.288 cm3; (14)Molar Volume: 176.5 cm3; (15)Polarizability: 23.503×10-24cm3; (16)Surface Tension: 51.901 dyne/cm; (17)Density: 1.157 g/cm3; (18)Flash Point: 181.642 °C; (19)Enthalpy of Vaporization: 62.441 kJ/mol; (20)Boiling Point: 376.734 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:c1ccc(cc1)CN2CCC(C2)C(=O)N
(2)InChI:InChI=1/C12H16N2O/c13-12(15)11-6-7-14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,15)
(3)InChIKey:HNAGHMKIPMKKBB-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C12H16N2O/c13-12(15)11-6-7-14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,15)
(5)Std. InChIKey:HNAGHMKIPMKKBB-UHFFFAOYSA-N