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| CAS No.: | 913835-72-0 |
|---|---|
| Name: | 3-AMINO-5-CARBOXYBENZENEBORONIC ACID, N-BOC PROTECTED 98 |
| Molecular Structure: | |
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| Formula: | C12H16BNO6 |
| Molecular Weight: | 281.06954 |
| Synonyms: | 3-AMINO-5-CARBOXYBENZENEBORONIC ACID, N-BOC PROTECTED 98;3-BORONO-5-(TERT-BUTOXYCARBONYLAMINO)BENZOIC ACID;3-AMINO-5-CARBOXYBENZENEBORONIC ACID, N-BOC PROTECTED;3-(N-BOC-AMINO)-5-CARBOXYPHENYLBORONIC ACID;3-Amino-5-carboxybenzeneboronic acid, N-BOC protected 98%;3-(Boc-aMino)-5-carboxybenzeneboronic acid, 98% |
| Density: | 1.33 g/cm3 |
| Melting Point: | >300°C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 116.09000 |
| LogP: | 0.48460 |
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Specification
The Benzoicacid, 3-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI), with CAS registry number 913835-72-0, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of 3-borono-5-(tert-butoxycarbonylamino)benzoic acid. This chemical should be kept cold. And the chemical formula of this chemical is C12H16BNO6.
Physical properties of Benzoicacid, 3-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI): (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)#H bond acceptors: 7; (5)#H bond donors: 4; (6)#Freely Rotating Bonds: 7; (7)Polar Surface Area: 116.09 Å2; (8)Index of Refraction: 1.561; (9)Molar Refractivity: 68.22 cm3; (10)Molar Volume: 210.5 cm3; (11)Polarizability: 27.04×10-24cm3; (12)Surface Tension: 57.8 dyne/cm; (13)Density: 1.33 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)NC(=O)OC(C)(C)C)C(=O)O)(O)O
(2)InChI: InChI=1/C12H16BNO6/c1-12(2,3)20-11(17)14-9-5-7(10(15)16)4-8(6-9)13(18)19/h4-6,18-19H,1-3H3,(H,14,17)(H,15,16)
(3)InChIKey: DDZVPNHBJRCXEI-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C12H16BNO6/c1-12(2,3)20-11(17)14-9-5-7(10(15)16)4-8(6-9)13(18)19/h4-6,18-19H,1-3H3,(H,14,17)(H,15,16)
(5)Std. InChIKey: DDZVPNHBJRCXEI-UHFFFAOYSA-N