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850567-31-6

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Basic Information
CAS No.: 850567-31-6
Name: 3-(2-(DIMETHYLAMINO)ETHYLCARBAMOYL)PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 850567-31-6 (3-(2-(DIMETHYLAMINO)ETHYLCARBAMOYL)PHENYLBORONIC ACID)
Formula: C11H17BN2O3
Molecular Weight: 236.079
Synonyms: Boronicacid, [3-[[[2-(dimethylamino)ethyl]amino]carbonyl]phenyl]- (9CI);[3-[[2-(Dimethylamino)ethyl]carbamoyl]phenyl]boronic acid;3-(2-Dimethylaminoethylaminocarbonyl)benzeneboronic acid;
Density: 1.17 g/cm3
Melting Point: 42-45 °C
Hazard Symbols: IrritantXi
PSA: 72.80000
LogP: -0.95130
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Specification

The systematic name of Boronic acid,B-[3-[[[2-(dimethylamino)ethyl]amino]carbonyl]phenyl]- is [3-(2-dimethylaminoethylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850567-31-6, it is also named as 3-(2-Dimethylaminoethylaminocarbonyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C11H17BN2O3 and its molecular weight is 236.08.

The other characteristics of Boronic acid,B-[3-[[[2-(dimethylamino)ethyl]amino]carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 72.8 Å2; (7)Index of Refraction: 1.553; (8)Molar Refractivity: 64.08 cm3; (9)Molar Volume: 200.2 cm3; (10)Polarizability: 25.4×10-24cm3; (11)Surface Tension: 49 dyne/cm; (12)Density: 1.17 g/cm3; (13)Melting Point: 42-45 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1cccc(c1)C(=O)NCCN(C)C)(O)O
(2)InChI: InChI=1/C11H17BN2O3/c1-14(2)7-6-13-11(15)9-4-3-5-10(8-9)12(16)17/h3-5,8,16-17H,6-7H2,1-2H3,(H,13,15)
(3)InChIKey: WGZQGJKHTBTXLD-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C11H17BN2O3/c1-14(2)7-6-13-11(15)9-4-3-5-10(8-9)12(16)17/h3-5,8,16-17H,6-7H2,1-2H3,(H,13,15)
(5)Std. InChIKey: WGZQGJKHTBTXLD-UHFFFAOYSA-N