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| CAS No.: | 67950-95-2 |
|---|---|
| Name: | Gabapentin Related Compound E |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C9H14O4 |
| Molecular Weight: | 186.208 |
| Synonyms: | Gabapentin Related Compound E;1-(carboxymethyl)cyclohexanecarboxylic acid;NSC 9082; |
| Density: | 1.246 g/cm3 |
| Melting Point: | 130-132?C |
| Boiling Point: | 390.3 °C at 760 mmHg |
| Flash Point: | 204 °C |
| PSA: | 74.60000 |
| LogP: | 1.49620 |
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- Total:22 Page 1 of 1 1
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Specification
The CAS register number of 1-(carboxymethyl)cyclohexane-1-carboxylic acid is 67950-95-2. It also can be called as Gabapentin Related Compound E and the systematic name about this chemical is 1-(carboxymethyl)cyclohexanecarboxylic acid. The molecular formula about this chemical is C9H14O4 and the molecular weight is 186.2051. It belongs to the following product categories which include Heterocyclic Compounds; Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals and so on.
Physical properties about 1-(carboxymethyl)cyclohexane-1-carboxylic acid are: (1)ACD/LogP: 1.22; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.41; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 52.6 Å2; (10)Index of Refraction: 1.508; (11)Molar Refractivity: 44.57 cm3; (12)Molar Volume: 149.3 cm3; (13)Polarizability: 17.67x10-24cm3; (14)Surface Tension: 52.2 dyne/cm; (15)Density: 1.246 g/cm3; (16)Flash Point: 204 °C; (17)Enthalpy of Vaporization: 70.22 kJ/mol; (18)Boiling Point: 390.3 °C at 760 mmHg; (19)Vapour Pressure: 3.53E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC1(C(=O)O)CCCCC1
(2)InChI: InChI=1/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)
(3)InChIKey: SDAXMMUAZRUWNL-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)
(5)Std. InChIKey: SDAXMMUAZRUWNL-UHFFFAOYSA-N