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121050-03-1

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Basic Information
CAS No.: 121050-03-1
Name: (±)-TRANS-AZETIDINE-2,4-DICARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 121050-03-1 ((±)-TRANS-AZETIDINE-2,4-DICARBOXYLIC ACID)
Formula: C5H7NO4
Molecular Weight: 145.115
Synonyms: azetidine-2,4-dicarboxylic acid;Azetidine-2,4-dicarboxylic acid;2,4-azetidinedicarboxylic acid;
Density: 1.585 g/cm3
Boiling Point: 352.5 °C at 760 mmHg
Flash Point: 167 °C
Hazard Symbols: Xi
Risk Codes: R36/37/38
PSA: 86.63000
LogP: -0.78510
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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