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871333-06-1

Basic Information
CAS No.: 871333-06-1
Name: 3-((4,5-DIHYDROTHIAZOL-2-YL)CARBAMOYL)PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 871333-06-1 (3-((4,5-DIHYDROTHIAZOL-2-YL)CARBAMOYL)PHENYLBORONIC ACID)
Formula: C10H11BN2O3S
Molecular Weight: 250.086
Synonyms: Boronicacid, [3-[[(4,5-dihydro-2-thiazolyl)amino]carbonyl]phenyl]- (9CI);
Density: 1.41 g/cm3
Melting Point: 204-240 °C
Hazard Symbols: IrritantXi
PSA: 107.22000
LogP: -0.97450
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Specification

The Boronic acid,B-[3-[[(4,5-dihydro-2-thiazolyl)amino]carbonyl]phenyl]- is an organic compound with the formula C10H11BN2O3S. The systematic name of this chemical is [3-(4,5-dihydrothiazol-2-ylcarbamoyl)phenyl]boronic acid. With the CAS registry number 871333-06-1, it is also named as 3-[(4,5-Dihydrothiazol-2-yl)carbamoyl]benzeneboronic acid. The product's categories are Blocks; BoronicAcids.

Physical properties about Boronic acid,B-[3-[[(4,5-dihydro-2-thiazolyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 0.05; (2)ACD/LogD (pH 5.5): 0.04; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 107.22 Å2; (7)Index of Refraction: 1.651; (8)Molar Refractivity: 64.84 cm3; (9)Molar Volume: 177.3 cm3; (10)Polarizability: 25.7×10-24cm3; (11)Surface Tension: 57.9 dyne/cm; (12)Density: 1.41 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)C(=O)NC2=NCCS2)(O)O
(2)InChI: InChI=1/C10H11BN2O3S/c14-9(13-10-12-4-5-17-10)7-2-1-3-8(6-7)11(15)16/h1-3,6,15-16H,4-5H2,(H,12,13,14)
(3)InChIKey: JKXDTFJXMNWUFU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H11BN2O3S/c14-9(13-10-12-4-5-17-10)7-2-1-3-8(6-7)11(15)16/h1-3,6,15-16H,4-5H2,(H,12,13,14)
(5)Std. InChIKey: JKXDTFJXMNWUFU-UHFFFAOYSA-N