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CAS No.: | 81102-38-7 |
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Name: | L-Proline, 4-hydroxy-, methyl ester, (4S)- (9CI) |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C6H11NO3 |
Molecular Weight: | 145.158 |
Synonyms: | D-Proline,4-hydroxy-,methyl ester,(4S); |
Density: | 1.216 g/cm3 |
Boiling Point: | 247.2 °C at 760 mmHg |
Flash Point: | 103.3 °C |
PSA: | 58.56000 |
LogP: | -0.78900 |
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The L-Proline, 4-hydroxy-,methyl ester, (4S)-, with the CAS registry number of 81102-38-7, is also known as D-Proline,4-hydroxy-,methyl ester,(4S). Its molecular formula is C6H11NO3 and molecular weight is 145.15644. What's more, its systematic name is Methyl (4S)-4-hydroxy-D-prolinate.
Physical properties about the L-Proline, 4-hydroxy-,methyl ester, (4S)- are: (1)ACD/LogP: -1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.96; (4)ACD/LogD (pH 7.4): -2.28; (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: 3; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 34.33 cm3; (15)Molar Volume: 119.3 cm3; (16)Surface Tension: 44 dyne/cm; (17)Density: 1.216 g/cm3; (18)Flash Point: 103.3 °C; (19)Enthalpy of Vaporization: 56.27 kJ/mol; (20)Boiling Point: 247.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00426 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)[C@@H]1NC[C@@H](O)C1
(2) InChI: InChI=1/C6H11NO3/c1-10-6(9)5-2-4(8)3-7-5/h4-5,7-8H,2-3H2,1H3/t4-,5+/m0/s1
(3) InChIKey: ZORHSASAYVIBLY-CRCLSJGQBJ