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2H-1,4-Benzoxazin-3(4H)-one,2-(b-D-glucopyranosyloxy)-7-methoxy- structure
2H-1,4-Benzoxazin-3(4H)-one,2-(b-D-glucopyranosyloxy)-7-methoxy- structure

2H-1,4-Benzoxazin-3(4H)-one,2-(b-D-glucopyranosyloxy)-7-methoxy-

Iupac Name:2,6-ditert-butyl-4-prop-1-ynylphenol
CAS No.:36384-86-8
Molecular Weight:244.378
1. Names and Identifiers
1.1 Name
2H-1,4-Benzoxazin-3(4H)-one,2-(b-D-glucopyranosyloxy)-7-methoxy-
1.2 Synonyms

17622-26-3 2-(2-Hydroxy-7-methoxy-1,4(2H)-benzoxazin-3(4H)-one)-b-D-glucopyranoside 2-(beta-d-glucopyranosyloxy)-7-methoxy-2h-1,4-benzoxazin-3(4h)-one 2-beta-d-glucopyranosyloxy-7-methoxy-1,4-benzoxazin-3-one 2-gmbo 2h-1,4-benzoxazin-3(4h)-one, 2-(beta-d-glucopyranosyloxy)-7-methoxy- 2-O-glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one 3-Hydroxy-7-methoxy-2H-1,4-benzoxazin-2-yl hexopyranoside 7-methoxy-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-2-yl beta-d-glucopyranoside CA004909 CHEBI:134457 DTXSID80938771 Glucopyranoside,3,4-dihydro-7-methoxy-3-oxo-2H-1,4-benzoxazin-2-yl hmboa beta-d-glucoside hmboa d-glucoside

1.3 CAS No.
36384-86-8
1.4 CID
59908355
1.5 EINECS(EC#)
233-981-0
1.6 Molecular Formula
C18H20O5 (isomer)
1.7 Inchi
InChI=1S/C17H24O/c1-8-9-12-10-13(16(2,3)4)15(18)14(11-12)17(5,6)7/h10-11,18H,1-7H3
1.8 InChkey
MHMQZHPQBIEPGO-UHFFFAOYSA-N
1.9 Canonical Smiles
CC#CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
1.10 Isomers Smiles
CC#CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
2. 3D Conformer
3. Properties
3.1 Density
1.62
3.2 Boiling Point
712.3°Cat760mmHg
3.3 Flash Point
4℃
4. 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

5. Computational chemical data
  • Molecular Weight:244.378g/mol
  • Molecular Formula:C18H20O5
  • Compound Is Canonicalized:True
  • Exact Mass:244.183
  • Monoisotopic Mass:244.183
  • Complexity:317
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgDA EiBCAAgCAAAgIAAAiAAECIgIJiKCERKAcAAkwBEImAeAwOAPoAACAAAIAABAAAQAABAAAAAAAAAA AA==
7. Recommended Suppliers
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Phenol, 2,6-bis(1,1-dimethylethyl)-4-(1-propyn-1-yl)-
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2014/06/24
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