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51552-86-4

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Basic Information
CAS No.: 51552-86-4
Name: 4-(2-Carboxyethylamino)benzoic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 51552-86-4 (4-(2-Carboxyethylamino)benzoic acid)
Formula: C10H11NO4
Molecular Weight: 209.1986
Synonyms: 4-[(2-Carboxyethyl)amino]benzoic acid;Benzoic acid, 4-[(2-carboxyethyl)amino]-;
Density: 1.403 g/cm3
Boiling Point: 491.4 °C at 760 mmHg
Flash Point: 251 °C
PSA: 86.63000
LogP: 1.34440
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Specification

The 4-(2-Carboxyethylamino)benzoic acid, with the CAS registry number 51552-86-4, is also known as Benzoic acid, 4-[(2-carboxyethyl)amino]-. This chemical's molecular formula is C10H11NO4 and molecular weight is 209.1986. What's more, its systematic name is called 4-[(2-Carboxyethyl)amino]benzoic acid.

Physical properties about 4-(2-Carboxyethylamino)benzoic acid are: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -3.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 53.62 cm3; (15)Molar Volume: 149 cm3; (16)Surface Tension: 69 dyne/cm; (17)Density: 1.403 g/cm3; (18)Flash Point: 251 °C; (19)Enthalpy of Vaporization: 79.85 kJ/mol; (20)Boiling Point: 491.4 °C at 760 mmHg; (21)Vapour Pressure: 1.79E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccc(NCCC(=O)O)cc1
(2) InChI: InChI=1/C10H11NO4/c12-9(13)5-6-11-8-3-1-7(2-4-8)10(14)15/h1-4,11H,5-6H2,(H,12,13)(H,14,15)
(3) InChIKey: HTHYQFCJTZRJIH-UHFFFAOYAL