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CAS No.: | 874289-11-9 |
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Name: | 4-(CYCLOHEXYLCARBAMOYL)-3-FLUOROBENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C13H17BFNO3 |
Molecular Weight: | 265.09 |
Synonyms: | 4-(Cylcohexylcarbamoyl)-3-fluorobenzeneboronic acid; |
Density: | 1.24 g/cm3 |
Melting Point: | 157-159 °C |
Hazard Symbols: | Xi |
Risk Codes: | 25 |
Safety: | 45 |
PSA: | 69.56000 |
LogP: | 0.95890 |
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The Boronic acid, B-[4-[(cyclohexylamino)carbonyl]-3-fluorophenyl]-, with the CAS registry number of 874289-11-9, is also known as 4-(Cylcohexylcarbamoyl)-3-fluorobenzeneboronic acid. It belongs to the product categories of Blocks; BoronicAcids. Its molecular formula is C13H17BFNO3 and molecular weight is 265.09. What's more, its systematic name is [4-(Cyclohexylcarbamoyl)-3-fluoro-phenyl]boronic acid.
Physical properties about the Boronic acid, B-[4-[(cyclohexylamino)carbonyl]-3-fluorophenyl]- are: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.42; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 69.56 Å2; (9)Index of Refraction: 1.547; (10)Molar Refractivity: 67.51 cm3; (11)Molar Volume: 212.8 cm3; (12)Surface Tension: 47.8 dyne/cm; (13)Density: 1.24 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccc(c(c1)F)C(=O)NC2CCCCC2)(O)O
(2) InChI: InChI=1/C13H17BFNO3/c15-12-8-9(14(18)19)6-7-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)
(3) InChIKey: GUPNXIZRUYJZEV-UHFFFAOYAZ