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| CAS No.: | 128013-69-4 |
|---|---|
| Name: | 3-(Aminomethyl)-5-methylhexanoic acid |
| Article Data: | 47 |
| Molecular Structure: | |
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| Formula: | C8H17NO2 |
| Molecular Weight: | 159.228 |
| Synonyms: | (+/-)-Pregabalin; |
| EINECS: | 2017-001-1 |
| Density: | 0.997 g/cm3 |
| Melting Point: | 148-150 °C |
| Boiling Point: | 274.032 °C at 760 mmHg |
| Flash Point: | 119.53 °C |
| Appearance: | white powder |
| PSA: | 63.32000 |
| LogP: | 1.78240 |
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Specification
The systematic name of this chemical is 3-(aminomethyl)-5-methylhexanoic acid. With the CAS registry number 128013-69-4, it is also named as Hexanoic acid, 3-(aminomethyl)-5-methyl-. The product's categories are Pharmacetical; Intermediates & Fine Chemicals; Neurochemicals. It is white powder which is a GABA analogue used as an anticonvulsant. And this chemical is a controlled substance in the United States, but not controlled in German.
The other characteristics of 3-(Aminomethyl)-5-methylhexanoic acid can be summarized as: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.39; (4)ACD/LogD (pH 7.4): -1.38; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 44.12 cm3; (15)Molar Volume: 159.6 cm3; (16)Polarizability: 17.49×10-24 cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.997 g/cm3; (19)Flash Point: 119.5 °C; (20)Enthalpy of Vaporization: 56.4 kJ/mol; (21)Boiling Point: 274 °C at 760 mmHg; (22)Vapour Pressure: 0.00153 mmHg at 25°C.
People can use the following data to convert to the molecule 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