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CAS No.: | 52522-49-3 |
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Name: | 2,3,5-tri-O-benzyl-1,0-(4-nitrobenzoyl)-D-arabinofuranose |
Molecular Structure: | |
Formula: | C33H31NO8 |
Molecular Weight: | 569.611 |
Synonyms: | 2,3,5-Tri-O-benzyl-1-O-(p-nitrobenzoyl)-D-arabinose;2,3,5-Tri-O-benzyl-1-O-p-nitrobenzoyl-D-arabinofuranose;NSC 98642;4-Nitrobenzoate 2,3,5-tris-O-benzyl-D-arabinofuranose; |
EINECS: | 257-992-5 |
Density: | 1.3 g/cm3 |
Melting Point: | 86-88 °C(lit.) |
Boiling Point: | 706.2 °C at 760 mmHg |
Flash Point: | 246.8 °C |
Appearance: | odorless off-white powder |
Safety: | 24/25 |
PSA: | 109.04000 |
LogP: | 6.38730 |
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The CAS registry number of 2,3,5-Tri-O-benzyl-D-arabinofuranose 1-(4-nitrobenzoate) is 52522-49-3. the IUPAC name is (3S,4S,5R)-3,4-bis(phenylmethoxy)-5-[(phenylmethoxy)methyl]oxolan-2-yl 4-nitrobenzoate. And its EINECS registry number is 257-992-5. In addition, the molecular formula is C33H31NO8 and the molecular weight is 569.61. It is a kind of beige powder.
Physical properties about 2,3,5-Tri-O-benzyl-D-arabinofuranose 1-(4-nitrobenzoate) are: (1)ACD/LogP: 6.75; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.754; (4)ACD/LogD (pH 7.4): 6.754; (5)ACD/BCF (pH 5.5): 80021.172; (6)ACD/BCF (pH 7.4): 80021.172; (7)ACD/KOC (pH 5.5): 112536.742; (8)ACD/KOC (pH 7.4): 112536.742; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 109.04 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 150.659 cm3; (15)Molar Volume: 420.026 cm3; (16)Polarizability: 59.726 ×10-24cm3; (17)Surface Tension: 60.621 dyne/cm; (18)Density: 1.323 g/cm3; (19)Flash Point: 245.002 °C; (20)Enthalpy of Vaporization: 101.485 kJ/mol; (21)Boiling Point: 692.657 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)CO[C@H]2C([C@H](OC2OC(=O)c3ccc(cc3)[N+](=O)[O-])OCc4ccccc4)OCc5ccccc5
(2)InChI: InChI=1/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33?/m1/s1
(3)InChIKey: ZIEJEWISHIZPNQ-WBVOFJQMBW