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CAS No.: | 435341-88-1 |
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Name: | 5-ISOBUTYL-2-METHYL-4-PYRROLIDIN-1-YLMETHYL-FURAN-3-CARBOXYLIC ACID |
Molecular Structure: | |
Formula: | C15H23NO3 |
Molecular Weight: | 265.167794 |
Synonyms: | 3-Furancarboxylicacid, 2-methyl-5-(2-methylpropyl)-4-(1-pyrrolidinylmethyl)-, hydrochloride(9CI); |
Density: | 1.124 g/cm3 |
Boiling Point: | 356.9 °C at 760 mmHg |
Flash Point: | 169.6 °C |
PSA: | 53.68000 |
LogP: | 3.01840 |
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The 5-Isobutyl-2-methyl-4-(pyrrolidin-1-ylmethyl)-3-furoic acid, with the CAS registry number 435341-88-1, is also known as ZINC00281062. This chemical's molecular formula is C15H23NO3 and molecular weight is 265.167794. Its IUPAC name is called 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ium-1-ylmethyl)furan-3-carboxylate.
Physical properties of 5-Isobutyl-2-methyl-4-(pyrrolidin-1-ylmethyl)-3-furoic acid: (1)ACD/LogP: 3.33; (2)ACD/LogD (pH 5.5): 0.82; (3)ACD/LogD (pH 7.4): 0.83; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.73; (7)ACD/KOC (pH 7.4): 4.87; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.539; (12)Molar Refractivity: 74 cm3; (13)Molar Volume: 235.8 cm3; (14)Surface Tension: 45 dyne/cm; (15)Density: 1.124 g/cm3; (16)Flash Point: 169.6 °C; (17)Enthalpy of Vaporization: 63.54 kJ/mol; (18)Boiling Point: 356.9 °C at 760 mmHg; (19)Vapour Pressure: 1.03E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=C(O1)CC(C)C)C[NH+]2CCCC2)C(=O)[O-]
(2)InChI: InChI=1S/C15H23NO3/c1-10(2)8-13-12(9-16-6-4-5-7-16)14(15(17)18)11(3)19-13/h10H,4-9H2,1-3H3,(H,17,18)
(3)InChIKey: ALZKLDYJMQRCIQ-UHFFFAOYSA-N