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2,4-Azetidinedicarboxylicacid, (2R,4R)-rel-

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Name

2,4-Azetidinedicarboxylicacid, (2R,4R)-rel-

EINECS N/A
CAS No. 121050-03-1 Density 1.585 g/cm3
PSA 86.63000 LogP -0.78510
Solubility N/A Melting Point N/A
Formula C5H7NO4 Boiling Point 352.5 °C at 760 mmHg
Molecular Weight 145.115 Flash Point 167 °C
Transport Information N/A Appearance N/A
Safety Risk Codes R36/37/38
Molecular Structure Molecular Structure of 121050-03-1 ((±)-TRANS-AZETIDINE-2,4-DICARBOXYLIC ACID) Hazard Symbols Xi
Synonyms

azetidine-2,4-dicarboxylic acid;Azetidine-2,4-dicarboxylic acid;2,4-azetidinedicarboxylic acid;

 

2,4-Azetidinedicarboxylicacid, (2R,4R)-rel- Specification

The 2,4-Azetidinedicarboxylicacid, (2R,4R)-rel-, with the CAS registry number 121050-03-1, has the systematic name of azetidine-2,4-dicarboxylic acid. It belongs to the product category of Carboxylic acid. And the molecular formula of the chemical is C5H7NO4. What's more, it should be stored in the refrigerator.

The characteristics of 2,4-Azetidinedicarboxylicacid, (2R,4R)-rel- are as followings: (1)ACD/LogP: -0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.36; (4)ACD/LogD (pH 7.4): -4.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 29.39 cm3; (15)Molar Volume: 91.5 cm3; (16)Polarizability: 11.65×10-24cm3; (17)Surface Tension: 74.8 dyne/cm; (18)Density: 1.585 g/cm3; (19)Flash Point: 167 °C; (20)Enthalpy of Vaporization: 65.63 kJ/mol; (21)Boiling Point: 352.5 °C at 760 mmHg; (22)Vapour Pressure: 6.48E-06 mmHg at 25°C.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C1NC(C(=O)O)C1
(2)InChI: InChI=1/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)
(3)InChIKey: JMVIGOFRIJJUAW-UHFFFAOYAJ

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