β-Alanine, N-(4-boronobenzoyl)-,1-ethyl ester supplier

Name
4-[(3-ETHOXY-3-OXOPROPYL)CARBAMOYL]BENZENEBORONIC ACID
EINECS
CAS No. 850568-19-3
Density 1.24 g/cm³
Solubility
Melting Point 128-132 °C
Formula C₁₂H₁₆BNO₅
Boiling Point
Molecular Weight 265.07
Flash Point
Transport Information
Appearance
Safety
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms [4-[N-(3-Ethoxy-3-(oxo)propyl]carbamoyl)phenyl]boronicacid;
PSA 95.86000
LogP -0.55970

β-Alanine, N-(4-boronobenzoyl)-,1-ethyl ester Specification

The β-Alanine, N-(4-boronobenzoyl)-,1-ethyl ester, with the CAS registry number 850568-19-3, is also known as Ethyl N-[4-(dihydroxyboryl)benzoyl]-β-alaninate. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C₁₂H₁₆BNO₅ and molecular weight is 265.07. What's more, its systematic name is called [4-[(3-Ethoxy-3-oxo-propyl)carbamoyl]phenyl]boronic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about β-Alanine, N-(4-boronobenzoyl)-,1-ethyl ester are: (1) ACD/LogP: 1.03; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.03; (4) ACD/LogD (pH 7.4): 0.96; (5) #H bond acceptors: 6; (6) #H bond donors: 3; (7) #Freely Rotating Bonds: 9; (8) Polar Surface Area: 95.86 Å²; (9)Index of Refraction: 1.537; (10) Molar Refractivity: 66.69 cm³; (11) Molar Volume: 213.2 cm³; (12) Surface Tension: 50.8 dyne/cm; (13) Density: 1.24 g/cm³; (14) Melting Point: 128-132 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccc(cc1)C(=O)NCCC(=O)OCC)(O)O
(2) InChI: InChI=1/C12H16BNO5/c1-2-19-11(15)7-8-14-12(16)9-3-5-10(6-4-9)13(17)18/h3-6,17-18H,2,7-8H2,1H3,(H,14,16)
(3) InChIKey: KXZXCGXIKIEDCR-UHFFFAOYAP

Product Name

4-[(3-ETHOXY-3-OXOPROPYL)CARBAMOYL]BENZENEBORONIC ACID

β-Alanine, N-(4-boronobenzoyl)-,1-ethyl ester Specification

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