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Glycine,N-(4-boronobenzoyl)-, 1-methyl ester

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Name

Glycine,N-(4-boronobenzoyl)-, 1-methyl ester

EINECS N/A
CAS No. 850568-24-0 Density 1.31 g/cm3
PSA 95.86000 LogP -1.33990
Solubility N/A Melting Point 124-130 °C
Formula C10H12BNO5 Boiling Point 515.2°C at 760 mmHg
Molecular Weight 237.02 Flash Point 265.4°C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 850568-24-0 (4-[(2-METHOXY-ETHOXY)AMINOCARBONYL]BENZENEBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Methyl (4-boronobenzoylamino)acetate;

 

Glycine,N-(4-boronobenzoyl)-, 1-methyl ester Specification

The Glycine,N-(4-boronobenzoyl)-, 1-methyl ester, with the CAS registry number 850568-24-0, is also known as Methyl (4-boronobenzoylamino)acetate. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C10H12BNO5 and molecular weight is 237.02. What's more, its systematic name is called Methyl N-{[4-(dihydroxyboranyl)phenyl]carbonyl}glycinate.

Physical properties about Glycine,N-(4-boronobenzoyl)-, 1-methyl ester are: (1) ACD/LogP: 0.19; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.19; (4) ACD/LogD (pH 7.4): 0.12; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 30.15; (8) ACD/KOC (pH 7.4): 25.46; (9) #H bond acceptors: 6; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 7; (12) Polar Surface Area: 65.07 Å2; (13) Index of Refraction: 1.548; (14) Molar Refractivity: 57.43 cm3; (15) Molar Volume: 180.6 cm3; (16) Surface Tension: 53.7 dyne/cm; (17) Density: 1.31 g/cm3; (18) Melting Point: 124-130 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CNC(=O)c1ccc(B(O)O)cc1
(2) InChI: InChI=1/C10H12BNO5/c1-17-9(13)6-12-10(14)7-2-4-8(5-3-7)11(15)16/h2-5,15-16H,6H2,1H3,(H,12,14)
(3) InChIKey: YKJICAYIUOGMGH-UHFFFAOYAD

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