-
Name
2-N-(4-(1-azitrifluoroethyl)benzoyl)-1,3-bis-(mannos-4-yloxy)-2-propylamine
- EINECS
- CAS No. 129461-18-3
- Density 1.66 g/cm3
- Solubility
- Melting Point 105-107°C
- Formula C24H32F3N3O13
- Boiling Point
- Molecular Weight 627.52
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3H-Diazirine,D-mannose deriv.;ATB-BMPA;
- PSA
- LogP
2-N-4-(1-Azi-2,2,2-trifluoroethyl)benzoyl-1,3-bis(D-mannos-4-yloxy)-2-propylamine Specification
The D-Mannose,4,4'-O-[2-[[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoyl]amino]-1,3-propanediyl]bis-(9CI) is a organic compound with the formula C24H32F3N3O13. With the CAS registry number 129461-18-3, its IUPAC name is called N-[1,3-bis[[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy]propan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide. In addition, its classification codes are Affinity Labels; Indicators and Reagents.
Physical properties of D-Mannose,4,4'-O-[2-[[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoyl]amino]-1,3-propanediyl]bis-(9CI): (1)ACD/LogP: -0.27; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.27; (4)ACD/LogD (pH 7.4): -0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.98; (8)ACD/KOC (pH 7.4): 16.98; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 27; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 130.04 cm3; (14)Molar Volume: 377.6 cm3; (15)Surface Tension: 62.4 dyne/cm; (16)Density: 1.66 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C[C@@H](O)[C@@H](O)[C@H](OCC(NC(=O)c1ccc(cc1)C\2(/N=N/2)C(F)(F)F)CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)[C@H](O)CO
(2)InChI: InChI=1/C24H32F3N3O13/c25-24(26,27)23(29-30-23)12-3-1-11(2-4-12)22(41)28-13(9-42-20(16(37)7-33)18(39)14(35)5-31)10-43-21(17(38)8-34)19(40)15(36)6-32/h1-6,13-21,33-40H,7-10H2,(H,28,41)/t14-,15-,16-,17-,18-,19-,20-,21-/m1/s1
(3)InChIKey: BNNTXNQYYMQOJE-SHFKJJOWBZ
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