Ethyl 3,4-diaminobenzoate

The Ethyl 3,4-diaminobenzoate is an organic compound with the formula C₉H₁₂N₂O₂. The IUPAC name of this chemical is ethyl 3,4-diaminobenzoate. With the CAS registry number 37466-90-3, it is also named as Benzoic acid, 3,4-diamino-, ethyl ester. The product's category is Aromatic Esters. Besides, it is a beige fluffy powder, which should be stored in a cool, dry and sealed place.

Physical properties about Ethyl 3,4-diaminobenzoate are: (1)ACD/LogP: 1.16; (2)ACD/LogD (pH 5.5): 1.16; (3)ACD/LogD (pH 7.4): 1.16; (4)ACD/BCF (pH 5.5): 4.47; (5)ACD/BCF (pH 7.4): 4.49; (6)ACD/KOC (pH 5.5): 101.55; (7)ACD/KOC (pH 7.4): 101.95; (8)#H bond acceptors: 4; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 32.78 Å²; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 51.13 cm³; (14)Molar Volume: 148.3 cm³; (15)Polarizability: 20.26×10^-24cm³; (16)Surface Tension: 54.7 dyne/cm; (17)Density: 1.214 g/cm³; (18)Flash Point: 216.1 °C; (19)Enthalpy of Vaporization: 63.11 kJ/mol; (20)Boiling Point: 382.7 °C at 760 mmHg; (21)Vapour Pressure: 4.63E-06 mmHg at 25°C.

Uses of Ethyl 3,4-diaminobenzoate: it can be used to produce 2-pyridin-2-yl-1(3)H-benzoimidazole-5-carboxylic acid ethyl ester. It will need reagent pyridine-2-carboxylic acid and solvent PPA. The reaction time is 3 hours with reaction temperature of 170-180 °C. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cc(N)c(N)cc1
(2)InChI: InChI=1/C9H12N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3
(3)InChIKey: NUJBTXFFJUGENN-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3
(5)Std. InChIKey: NUJBTXFFJUGENN-UHFFFAOYSA-N