5-ACETYL-2-AMINO-4-HYDROXYBENZOIC ACID

The Benzoic acid,5-acetyl-2-amino-4-hydroxy-, with its CAS registry number 115651-29-1, has the systematic name of 5-acetyl-2-amino-4-hydroxybenzoic acid. Besides, this chemical has the molecular foumula of C₉H₉NO₄.

The characteristics of Benzoic acid,5-acetyl-2-amino-4-hydroxy- are as follows: (1) ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): -1.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Ų; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 49.32 cm³; (15)Molar Volume: 134.2 cm³; (16)Polarizability: 19.55×10^-24cm³; (17)Surface Tension: 75.3 dyne/cm; (18)Density: 1.454 g/cm³; (19)Flash Point: 229.6 °C; (20)Enthalpy of Vaporization: 75.44 kJ/mol; (21)Boiling Point: 456.1 °C at 760 mmHg; (22)Vapour Pressure: 4.14E-09 mmHg at 25°C.

The production method of this chemical: 5-Acetyl-2-amino-4-hydroxybenzonitril could react to produce Benzoic acid,5-acetyl-2-amino-4-hydroxy-. And this reaction could happen in the reagent of 25percent aq. NaOH in the condition of heating for about 2 hours.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(c1cc(c(cc1O)N)C(=O)O)C
(2)InChI:InChI=1/C9H9NO4/c1-4(11)5-2-6(9(13)14)7(10)3-8(5)12/h2-3,12H,10H2,1H3,(H,13,14)
(3)InChIKey:RFJGMYWLVDNFMT-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C9H9NO4/c1-4(11)5-2-6(9(13)14)7(10)3-8(5)12/h2-3,12H,10H2,1H3,(H,13,14)
(5)Std. InChIKey:RFJGMYWLVDNFMT-UHFFFAOYSA-N