3-AMINO-5-HYDROXYBENZOIC ACID

The Benzoic acid,3-amino-5-hydroxy-, with the CAS registry number 76045-71-1, is also known as 3-Amino-5-hydroxybenzoic acid. This chemical's molecular formula is C₇H₇NO₃ and molecular weight is 153.14. What's more, its systematic name is 3-Amino-5-hydroxybenzoic acid and it belongs to the product category of Carboxylic Acid.

Physical properties of Benzoic acid,3-amino-5-hydroxy- are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.83; (4)ACD/LogD (pH 7.4): -2.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.01; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.691; (14)Molar Refractivity: 39.3 cm³; (15)Molar Volume: 102.6 cm³; (16)Polarizability: 15.57×10^-24 cm³; (17)Surface Tension: 83.3 dyne/cm; (18)Density: 1.491 g/cm³; (19)Flash Point: 228 °C; (20)Enthalpy of Vaporization: 75.11 kJ/mol; (21)Boiling Point: 453.4 °C at 760 mmHg; (22)Vapour Pressure: 5.2E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-deoxy-5-amino-3-dehydroshikimic acid at the temperature of 28 °C. This reaction will need reagent 0.1 M Tris buffer (pH 7.5) with the reaction time of 10 hours. The yield is about 95%.

Uses of Benzoic acid,3-amino-5-hydroxy-: it can be used to produce 3-chloroacetoxy-5-(2-chloro-acetylamino)-benzoic acid at the ambient temperature. It will need reagent Py and solvent CH₂Cl₂ with the reaction time of 18 hours. The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1N)O)C(=O)O
(2)InChI: InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
(3)InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N