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Home> Hot Product Listed M   > malvidin
305-84-0 structure

malvidin

Iupac Name:(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CAS No.:305-84-0
Molecular Weight:226.236
Molecular Formula:C28H34N4O4S2 (isomer)
Names and Identifiers
Synonyms

3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavylium C065861

Inchi
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChkey
CQOVPNPJLQNMDC-ZETCQYMHSA-N
Canonical Smiles
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Isomers Smiles
C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
Properties
Melting Point
253℃
Boiling Point
398.2°C at 760 mmHg
Refractive Index
21 ° (C=2, H2O)
Flash Point
108.7°C
Alpha
20.9 o (C=1.5, H2O)
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 305-84-0 EC: malvidin ·ECHA C&L Inventory for CAS: CAS: 305-84-0 EC: malvidin
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:226.236g/mol
  • Molecular Formula:C28H34N4O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:226.107
  • Monoisotopic Mass:226.107
  • Complexity:259
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:121A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:1
  • 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: AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCo ARX3fAAAgC2xEqABUYG4cAiCaBpA2SGUQAAMlgLQQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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