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Bergenin hydrate
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Name

Bergenin hydrate

 EINECS N/A
CAS No. 5956-63-8 Density N/A
PSA 155.14000 LogP -1.26490
Solubility N/A Melting Point N/A
Formula C14H16O9•7H20 Boiling Point 658.9°C at 760 mmHg
Molecular Weight 454.44 Flash Point 250.7°C
Transport Information N/A Appearance N/A
Safety Moderately toxic by several routes. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes. Risk Codes N/A
Molecular Structure Molecular Structure of 5956-63-8 ((2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one hydrate (1:1)) Hazard Symbols N/A
Synonyms

HMS2231G14;HMS2097D03;HMS1570D03;Prestwick_64;Bergenin monohydrate;

 

Bergenin hydrate Chemical Properties

Product Name: Bergenin hydrate (CAS NO.5956-63-8)


Molecular Formula: C14H18O10
Molecular Weight: 346.2867g/mol
Mol File: 5956-63-8.mol
Boiling point: 658.9 °C at 760 mmHg
Flash Point: 250.7 °C
Enthalpy of Vaporization: 101.91 kJ/mol
Vapour Pressure:  2.92E-18 mmHg at 25°C
H-Bond Donor: 6
H-Bond Acceptor: 10
Structure Descriptors of Bergenin hydrate (CAS NO.5956-63-8):
  IUPAC Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,
4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one hydrate
  Canonical SMILES: COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O.O
  Isomeric SMILES: COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O.O
InChI: InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10
(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6-,8-,10+,
12+,13-;/m1./s1 
  InChIKey: QCWSXSAFDSGKAT-YOKSUNLASA-N

Bergenin hydrate Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6410mg/kg (6410mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
mouse LD50 intravenous 5400mg/kg (5400mg/kg) BEHAVIORAL: ATAXIA Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
mouse LD50 oral > 13gm/kg (13000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
rat LD50 intraperitoneal 3040mg/kg (3040mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
rat LD50 intravenous 2800mg/kg (2800mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
rat LD50 oral > 10gm/kg (10000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.

Bergenin hydrate Safety Profile

Moderately toxic by several routes. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

Bergenin hydrate Specification

 Bergenin hydrate ,its CAS NO. is 5956-63-8,the synonyms is Pyrano(3,2-c)(2)benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, hydrate .

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