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| CAS No.: | 14259-46-2 |
|---|---|
| Name: | NARIRUTIN |
| Molecular Structure: | |
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| Formula: | C27H32O14 |
| Molecular Weight: | 580.53 |
| Synonyms: | 4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-,(S)-;Flavanone, 4',5,7-trihydroxy-, 7b-rutinoside (7CI);Narirutin (8CI);(2S)-Narirutin;Isonaringenin;Isonaringin;Naringenin 7-rutinoside;Naringenin 7b-rutinoside; |
| EINECS: | 238-138-0 |
| Density: | 1.66 g/cm3 |
| Melting Point: | 162-164 °C |
| Boiling Point: | 924.3 °C at 760 mmHg |
| Flash Point: | 307.3 °C |
| Appearance: | off white powder |
| Safety: | 22-24/25 |
| PSA: | 225.06000 |
| LogP: | -1.16520 |
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Specification
The Narirutin, with the CAS registry number 14259-46-2, is also known as Naringenin 7-beta-rutinoside. It belongs to the product category of Flavanones. Its EINECS registry number is 238-138-0. This chemical's molecular formula is C27H32O14 and molecular weight is 580.53. Its IUPAC name and systematic name are the same which is called (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one. This chemcial is off white powder. When you are using this chemical, please be cautious about it. This chemical is harmful if swallowed. Besides, it is toxic in contact with skin and if swallowed.
Physical properties about this chemical are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 21.64; (6)ACD/BCF (pH 7.4): 8.32; (7)ACD/KOC (pH 5.5): 312.26; (8)ACD/KOC (pH 7.4): 120.06; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.708; (13)Molar Refractivity: 135.63 cm3; (14)Molar Volume: 347.8 cm3; (15)Surface Tension: 101.2 dyne/cm; (16)Density: 1.66 g/cm3; (17)Flash Point: 307.3 °C; (18)Melting Point: 162-164 °C; (19)Enthalpy of Vaporization: 140.83 kJ/mol; (20)Boiling Point: 924.3 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c5c(O)cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)cc5O[C@H](c3ccc(O)cc3)C4
(2)InChI: InChI=1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
(3)InChIKey: HXTFHSYLYXVTHC-AJHDJQPGBL
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