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120800-52-4

Basic Information
CAS No.: 120800-52-4
Name: 6-MORPHOLINONICOTINIC ACID
Article Data: 11
Molecular Structure:
Molecular Structure of 120800-52-4 (6-MORPHOLINONICOTINIC ACID)
Formula: C10H12N2O3
Molecular Weight: 208.217
Synonyms: 6-Morpholin-4-ylnicotinic acid;6-(Morpholin-4-yl)pyridine-3-carboxylicacid;6-(Morpholin-4-yl)nicotinic acid;
Density: 1.314 g/cm3
Melting Point: 258-261°
Boiling Point: 446.074 °C at 760 mmHg
Flash Point: 223.578 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety: 26-37/39
PSA: 62.66000
LogP: 0.68140
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Specification

The 3-Pyridinecarboxylicacid, 6-(4-morpholinyl)-, with the CAS registry number 120800-52-4, has the systematic name of 6-morpholinopyridine-3-carboxylic acid. It belongs to the following product categories: Acids and Derivatives; Heterocycles; Pharmacetical. And the molecular formula of the chemical is C10H12N2O3.

The characteristics of 3-Pyridinecarboxylicacid, 6-(4-morpholinyl)- are as followings: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.151; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 62.66 Å2; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 53.084 cm3; (13)Molar Volume: 158.498 cm3; (14)Polarizability: 21.044×10-24cm3; (15)Surface Tension: 57.826 dyne/cm; (16)Density: 1.314 g/cm3; (17)Flash Point: 223.578 °C; (18)Enthalpy of Vaporization: 74.211 kJ/mol; (19)Boiling Point: 446.074 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(ncc1C(=O)O)N2CCOCC2
(2)InChI: InChI=1/C10H12N2O3/c13-10(14)8-1-2-9(11-7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)
(3)InChIKey: XXDSDFLDYNISKD-UHFFFAOYAE