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| CAS No.: | 850568-24-0 |
|---|---|
| Name: | 4-[(2-METHOXY-ETHOXY)AMINOCARBONYL]BENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C10H12BNO5 |
| Molecular Weight: | 237.02 |
| Synonyms: | Methyl (4-boronobenzoylamino)acetate; |
| Density: | 1.31 g/cm3 |
| Melting Point: | 124-130 °C |
| Boiling Point: | 515.2°C at 760 mmHg |
| Flash Point: | 265.4°C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 95.86000 |
| LogP: | -1.33990 |
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- Total:21 Page 1 of 1 1
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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