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Name |
Benzoicacid, 3-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI) |
EINECS | N/A |
CAS No. | 913835-72-0 | Density | 1.33 g/cm3 |
PSA | 116.09000 | LogP | 0.48460 |
Solubility | N/A | Melting Point |
>300°C |
Formula | C12H16BNO6 | Boiling Point | N/A |
Molecular Weight | 281.06954 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | 36/37 | Risk Codes | 43 |
Molecular Structure | Hazard Symbols | Xi | |
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% |
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