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| CAS No.: | 891183-50-9 |
|---|---|
| Name: | (S)-4,4-Dimethyl-pyrrolidine-2-carboxylic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C7H13NO2 |
| Molecular Weight: | 143.186 |
| Synonyms: | (S)-4,4-DIMETHYL-PYRROLIDINE-2-CARBOXYLIC ACID;4,4-Dimethyl-pyrrolidine-2-carboxylic acid ethyl ester;4,4-DiMethyl-L-proline HCl;4,4-Dimethyl-L-proline;L-Proline, 4,4-diMethyl- |
| Density: | 1.057 g/cm3 |
| Melting Point: | 210.2 °C |
| Boiling Point: | 246.224 °C at 760 mmHg |
| Flash Point: | 102.713 °C |
| PSA: | 49.33000 |
| LogP: | 0.78790 |
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- Total:24 Page 1 of 1 1
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Specification
The (S)-4,4-Dimethyl-pyrrolidine-2-carboxylic acid is an organic compound with the formula C7H13NO2. The IUPAC name of this chemical is (2S)-4,4-dimethylpyrrolidine-2-carboxylic acid and the CAS registry number is 891183-50-9. In addition, the molecular weight is 143.18.
The other characteristics of (S)-4,4-Dimethyl-pyrrolidine-2-carboxylic acid can be summarized as: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 49.33 Å2; (11)Index of Refraction: 1.462; (12)Molar Refractivity: 37.224 cm3; (13)Molar Volume: 135.412 cm3; (14)Polarizability: 14.757×10-24 cm3; (15)Surface Tension: 33.359 dyne/cm; (16)Enthalpy of Vaporization: 53.226 kJ/mol; (17)Vapour Pressure: 0.009 mmHg at 25°C; (18)Rotatable Bond Count: 1; (19)Exact Mass: 143.094629; (20)MonoIsotopic Mass: 143.094629; (21)Topological Polar Surface Area: 49.3; (22)Heavy Atom Count: 10; (23)Complexity: 154; (24)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:CC1(C[C@H](NC1)C(=O)O)C
2. InChI:InChI=1/C7H13NO2/c1-7(2)3-5(6(9)10)8-4-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1
3. InChIKey:BDNWSJQJILLEBS-YFKPBYRVBF
4. Std. InChI:InChI=1S/C7H13NO2/c1-7(2)3-5(6(9)10)8-4-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1
5. Std. InChIKey:BDNWSJQJILLEBS-YFKPBYRVSA-N