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789448-80-2

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Basic Information
CAS No.: 789448-80-2
Name: 5-oxopiperidine-2-carboxylic acid
Article Data: 4
Molecular Structure:
Molecular Structure of 789448-80-2 (5-oxopiperidine-2-carboxylic acid)
Formula: C6H9NO3
Molecular Weight: 143.142
Synonyms: Pipecolicacid, 5-oxo- (6CI);5-Oxopiperidine-2-carboxylic acid;
Density: 1.287 g/cm3
Boiling Point: 345.955 °C at 760 mmHg
Flash Point: 163.028 °C
PSA: 66.40000
LogP: -0.27910
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Specification

The 2-Piperidinecarboxylicacid, 5-oxo-, with the CAS registry number 789448-80-2, is also known as Pipecolicacid, 5-oxo- (6CI). This chemical's molecular formula is C6H9NO3 and molecular weight is 143.14. What's more, its systematic name is 5-Oxopiperidine-2-carboxylic acid.

Physical properties of 2-Piperidinecarboxylicacid, 5-oxo- are: (1)ACD/LogP: -0.64; (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): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 66.4 Å2; (11)Index of Refraction: 1.499; (12)Molar Refractivity: 32.645 cm3; (13)Molar Volume: 111.234 cm3; (14)Polarizability: 12.941×10-24 cm3; (15)Surface Tension: 48.976 dyne/cm; (16)Density: 1.287 g/cm3; (17)Flash Point: 163.028 °C; (18)Enthalpy of Vaporization: 64.84 kJ/mol; (19)Boiling Point: 345.955 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CNC(CC1)C(=O)O
(2)InChI: InChI=1S/C6H9NO3/c8-4-1-2-5(6(9)10)7-3-4/h5,7H,1-3H2,(H,9,10)
(3)InChIKey: YXHXRACVAHDTEL-UHFFFAOYSA-N