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| CAS No.: | 130912-52-6 |
|---|---|
| Name: | 3-(Aminomethyl)-5-methylhexanoic acid |
| Article Data: | 47 |
| Molecular Structure: | |
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| Formula: | C8H17NO2 |
| Molecular Weight: | 159.228 |
| Synonyms: | 3-isobutyl-GABA; rac-CI-1008; RAC PREGABALIN; |
| Density: | 0.997 g/cm3 |
| Melting Point: | 148-150oC |
| Boiling Point: | 274 °C at 760 mmHg |
| Flash Point: | 119.5 °C |
| PSA: | 63.32000 |
| LogP: | 1.78240 |
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Specification
The (±)-3-(Carbamoymethyl)-5-methylhexanoic acid is an organic compound with the formula C8H17NO2. The systematic name of this chemical is 3-(aminomethyl)-5-methylhexanoic acid. With the CAS registry number 130912-52-6, it is also named as xanoic acid, 3-(aminomethyl)-5-methyl-. The product's category is Intermidiate of Pregablin.
Physical properties about (±)-3-(Carbamoymethyl)-5-methylhexanoic acid are: (1)ACD/LogP: 1.12; (2)ACD/LogD (pH 5.5): -1.39; (3)ACD/LogD (pH 7.4): -1.38; (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): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 44.12 cm3; (14)Molar Volume: 159.6 cm3; (15)Polarizability: 17.49×10-24cm3; (16)Surface Tension: 37.8 dyne/cm; (17)Density: 0.997 g/cm3; (18)Flash Point: 119.5 °C; (19)Enthalpy of Vaporization: 56.4 kJ/mol; (20)Boiling Point: 274 °C at 760 mmHg; (21)Vapour Pressure: 0.00153 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(CC(C)C)CN
(2)InChI: InChI=1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
(3)InChIKey: AYXYPKUFHZROOJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
(5)Std. InChIKey: AYXYPKUFHZROOJ-UHFFFAOYSA-N