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| CAS No.: | 489446-42-6 |
|---|---|
| Name: | 4-((N-BOC-AMINO)METHYL)PHENYLBORONIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C12H18BNO4 |
| Molecular Weight: | 251.09 |
| Synonyms: | (4-{[(Tert-butoxycarbonyl)amino]methyl}phenyl)boronic acid; |
| Density: | 1.15 g/cm3 |
| Melting Point: | 208-210 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 78.79000 |
| LogP: | 0.78200 |
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Specification
The Carbamicacid, N-[(4-boronophenyl)methyl]-, C-(1,1-dimethylethyl) ester, with the CAS registry number 489446-42-6, is also known as (4-{[(Tert-butoxycarbonyl)amino]methyl}phenyl)boronic acid. It belongs to the product categories of Blocks; BoronicAcids; Amino; Aryl; Organoborons. This chemical's molecular formula is C12H18BNO4 and molecular weight is 251.0866. What's more, its IUPAC name is [4-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid. And it should be kept in condition of cold.
Physical properties about Carbamicacid, N-[(4-boronophenyl)methyl]-, C-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 2.26; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 30.87; (6)ACD/BCF (pH 7.4): 28.9; (7)ACD/KOC (pH 5.5): 405.26; (8)ACD/KOC (pH 7.4): 379.41; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 66.58 cm3; (15)Molar Volume: 216.6 cm3; (16)Polarizability: 26.39×10-24 cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Melting Point: 208-210 °C; (19)Density: 1.15 g/cm3.
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 contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)B(O)O
(2) InChI: InChI=1/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
(3) InChIKey: MUBGEKQUCSEECZ-UHFFFAOYAL