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The 4-(Cyclopropylaminocarbonyl)phenylboronic acid, with the CAS registry number 515140-26-8, has the systematic name and IUPAC name of [4-(cyclopropylcarbamoyl)phenyl]boronic acid. It belongs to the product category of Boronic Acids. And the molecular formula of the chemical is C10H12BNO3.
The characteristics of 4-(Cyclopropylaminocarbonyl)phenylboronic acid are as followings: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.67; (6)ACD/BCF (pH 7.4): 1.45; (7)ACD/KOC (pH 5.5): 50.27; (8)ACD/KOC (pH 7.4): 43.5; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 53.5 cm3; (15)Molar Volume: 159.2 cm3; (16)Polarizability: 21.21×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.28 g/cm3.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(B(O)O)cc1)NC2CC2
(2)InChI: InChI=1/C10H12BNO3/c13-10(12-9-5-6-9)7-1-3-8(4-2-7)11(14)15/h1-4,9,14-15H,5-6H2,(H,12,13)
(3)InChIKey: WCRPDYXXIVYAAJ-UHFFFAOYAO