7,2′-dihidroxi-3′,4′-dimetoxiisoflavano-7-O-glucósido
- IUPAC Nombre：(2S,3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- CAS Registry Number: 94367-43-8
- Peso molecular：464.467
1. Nombres y Identificadores
- 1.1 Nombre del producto
- 7,2′-dihidroxi-3′,4′-dimetoxiisoflavano-7-O-glucósido
- 1.2 Sinónimos
7,2′-dihydroxy-3′,4′-dimethoxyisoflavane-7-O-glucoside7,2′-Dihydroxy-3′,4′-diMethoxyisoflavan-7-O-β-D-glucopyranoside3,4-Dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl beta-D-glucopyranoside7,2′-Dihydroxy-3′,4′-……
- 1.3 CAS Registry Number
- 94367-43-8
- 1.4 CID
- 125142
- 1.5 Fórmula molecular
- C23H28O10 (isomer)
- 1.6 Inchi
- InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12?,17-,19-,20+,21-,23-/m1/s1
- 1.7 InchiKey
- SXHOGLPTLQBGDO-ZPHFBNLKSA-N
- 1.8 Canónico SMILES
- COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC
- 1.9 Isómero SMILES
- COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC
2. Propiedades
- 2.1 Densidad
- 1.429
- 2.2 Punto de Hierro
- 641.5°Cat760mmHg
- 2.3 Índice refractivo
- 1.628
- 2.4 Punto de Flash
- 341.8°C
- 2.5 PSA
- 147.30000
- 2.6 logP
- 0.30680
- 2.7 Solubilidad
- Very 微溶 (0.29 g/L) (25 oC),
- 2.8 pKa
- 9.48±0.45(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Datos químicos computacionales
- Peso molecular: 464.467g/mol
- Fórmula molecular: C23H28O10
- Compound Is Canonicalized: True
- XLogP3-AA: 1.1
- Exact Mass: 464.16824709
- Monoisotopic Mass: 464.16824709
- Complexity: 622
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 10
- Topological Polar Surface Area: 147
- Heavy Atom Count: 33
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADRSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKGMRqieCOlwBUPuAfA4PwOoAABCAAIQABAAAIQABCAAAAAAAAAAA==
5. Proveedores recomendados
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- Products:Specialize in fine chemicals,mainly manufacture pure botanical monomers ;
Traditional Chinese Medicine references standards;Chemical reagents
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6. información real del producto
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