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299920-95-9

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Basic Information
CAS No.: 299920-95-9
Name: 5-METHYL-4-PIPERIDIN-1-YLMETHYL-FURAN-2-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 299920-95-9 (5-METHYL-4-PIPERIDIN-1-YLMETHYL-FURAN-2-CARBOXYLIC ACID)
Formula: C12H17NO3
Molecular Weight: 223.272
Synonyms: ZINC00310869;
Density: 1.191 g/cm3
Boiling Point: 348.1 °C at 760 mmHg
Flash Point: 164.3 °C
Hazard Symbols: IrritantXi
PSA: 53.68000
LogP: 2.21000
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Specification

The 2-Furancarboxylic acid,5-methyl-4-(1-piperidinylmethyl)-, with the CAS registry number 299920-95-9, is also known as ZINC00310869. This chemical's molecular formula is C12H17NO3 and molecular weight is 223.2683. Its IUPAC name is called 5-methyl-4-(piperidin-1-ium-1-ylmethyl)furan-2-carboxylate. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes. 

Physical properties of 2-Furancarboxylic acid,5-methyl-4-(1-piperidinylmethyl)-: (1)ACD/LogP: 1.63; (2)ACD/LogD (pH 5.5): -0.87; (3)ACD/LogD (pH 7.4): -0.88; (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: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 59.84 cm3; (13)Molar Volume: 187.4 cm3; (14)Surface Tension: 48.5 dyne/cm; (15)Density: 1.191 g/cm3; (16)Flash Point: 164.3 °C; (17)Enthalpy of Vaporization: 62.52 kJ/mol; (18)Boiling Point: 348.1 °C at 760 mmHg; (19)Vapour Pressure: 1.94E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(O1)C(=O)[O-])C[NH+]2CCCCC2
(2)InChI: InChI=1S/C12H17NO3/c1-9-10(7-11(16-9)12(14)15)8-13-5-3-2-4-6-13/h7H,2-6,8H2,1H3,(H,14,15)
(3)InChIKey: JTYSYYIVQNSMAN-UHFFFAOYSA-N