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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Other Inorganic Chemicals
Helicid structure
Helicid structure

Helicid

Iupac Name:4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CAS No.: 80154-34-3
Molecular Weight:284.264
Modify Date.: 2022-11-17 10:57
Introduction: Helicid (Helicide, Helicidum, 4-Formylphenyl-β-D-allopyranoside) is a major constituent of Helicia nilgirica Bedd. Helicid has been used to treat psychoneurosis for its sedative-hypnotic and analgesic properties[1]. View more+
1. Names and Identifiers
1.1 Name
Helicid
1.2 Synonyms

2-{[(2R,3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}BENZALDEHYDE 2-Formylphenyl β-L-glucopyranoside 4-(beta-D-allopyranosyloxy)-benzaldehyde Benzaldehyde, 2-(β-L-glucopyranosyloxy)- Helicide Helicidum

1.3 CAS No.
80154-34-3
1.4 CID
3303383
1.5 Molecular Formula
C13H16O7 (isomer)
1.6 Inchi
InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2
1.7 InChkey
OLZAGZCCJJBKNZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O
1.9 Isomers Smiles
C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O
2. Properties
3.1 Density
1.51
3.1 Melting point
199-200℃
3.1 Boiling point
559.9 oC
3.1 Refractive index
1.65
3.1 Flash Point
215.7oC
3.1 Precise Quality
284.09000
3.1 PSA
116.45000
3.1 logP
-1.32220
3.1 Appearance
White to Almost white powder to crystal
3.2 Storage
Ambient temperatures.
3.3 Color/Form
Powder
3.4 pKa
12.72±0.70(Predicted)
3.5 Water Solubility
Soluble in hot water. Slightly soluble in water, ethanol or carbinol. Insoluble in aether or chloroform.
3. Safety and Handling
4.1 Hazard Class
8
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. Other Information
5.0 Usage
It is used in the treatment of ischemic cardiovascular and cerebrovascular diseases. Also used in Chinese medicine in the treatment of headache and insomnia.
6. Computational chemical data
  • Molecular Weight: 284.264g/mol
  • Molecular Formula: C13H16O7
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 284.08960285
  • Monoisotopic Mass: 284.08960285
  • Complexity: 316
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 116
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 5
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAihSgAACCAAkIAAIiAEGCMgdNjKENRqieSClwBEPqYfI7AzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
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