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| CAS No.: | 1049978-93-9 |
|---|---|
| Name: | (3S,4R)-4-(4-METHOXYPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C12H15NO3 |
| Molecular Weight: | 221.25 |
| Synonyms: | (3S,4R)-4-(4-Methoxyphenyl)pyrrolidine-3-carboxylic acid; |
| EINECS: | 604-604-1 |
| Density: | 1.194 g/cm3 |
| Boiling Point: | 409.6 °C at 760 mmHg |
| Flash Point: | 201.5 °C |
| PSA: | 58.56000 |
| LogP: | 1.41160 |
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- Total:27 Page 1 of 1 1
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Specification
The (3S,4R)-4-(4-Methoxyphenyl)pyrrolidine-3-carboxylic acid with the CAS number 1049978-93-9 is also called 3-Pyrrolidinecarboxylicacid, 4-(4-methoxyphenyl)-, (3S,4R)-. Its molecular formula is C12H15NO3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the (3S,4R)-4-(4-Methoxyphenyl)pyrrolidine-3-carboxylic acid are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.47; (4)ACD/LogD (pH 7.4): -1.46; (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: 1.55; (14)Molar Refractivity: 59.02 cm3; (15)Molar Volume: 185.1 cm3; (16)Polarizability: 23.39×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Enthalpy of Vaporization: 69.79 kJ/mol; (19)Vapour Pressure: 1.91×10-7 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1ccc(OC)cc1)CNC2
(2)InChI: InChI=1/C12H15NO3/c1-16-9-4-2-8(3-5-9)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
(3)InChIKey: FQHFMERRNRYSDS-WDEREUQCBE