Methyl-β-D-glucosid

Methyl beta-D-glucopyranoside

HCID 445238

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Grundinformationen

CAS: 709-50-2
Standard-SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HOVAGTYPODGVJG-XUUWZHRGSA-N
Summenformel: C7H14O6
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,07903817

Überblick

Methyl beta-D-glucopyranoside is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside.

Namen und Bezeichner

Bevorzugter Name: Methyl beta-D-glucopyranoside
IUPAC: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Lokaler Name: Methyl-β-D-glucosid
Englischer Name: Methyl beta-D-glucopyranoside
Summenformel: C7H14O6
Molmasse: 194.18

Namen und Synonyme

Methyl beta-D-glucopyranoside709-50-2Methyl beta-D-glucosideO1-Methyl-Glucosebeta-Methylglucosidebeta-Methyl-D-glucosideMethyl |A-D-glucopyranoside1-O-Methyl-beta-D-glucopyranosideMethyl-beta-D-glucopyranosideMFCD00006602beta-D-Glucopyranoside, methylMethyl b-D-glucopyranoside

Weitere Namen anzeigen

Methyl β-D-Glucopyranoside280.00NSC 4034571-O-ME-BETA-D-GLC1-O-METHYL-GLUCOSIDEmethyl β-D-glucosideMethyl-D-Glucopyranose

beta-d-MethylglucopyranosideMethyl hexopyranoside(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol1-O-methyl-beta-D-glucopyranoseCHEBI:320055EINECS 211-909-9A-D-Glucopyranoside, methylCHEMBL132186

Datenbank-Bezeichner

CAS: 709-50-2
PubChem CID: 445238
DTXSID: DTXSID20883559
ChEMBL: CHEMBL132186
ChEBI: CHEBI:320055
EC Number: 211-909-9
Nikkaji: J109.292H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,2
Polarare Oberfläche (TPSA): 99,4 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 163

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

Melting Point108 - 110 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 107 · 107-111 °C
Siedepunkt: 290.62 °C · 290.62°C (rough estimate)
Dichte: 1.48 · 1.48
Brechungsindex: 1.663 · 1.6630 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 2 O: · H2O: 0.1 g/mL, clear, colorless
pka: 12.92 · 12.92±0.70(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: 367.4 g/L · 367.4g/L(17 ºC)
InChI: InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/s3
InChIKey: HOVAGTYPODGVJG-MWIRRNGZNA-N
SMILES: O(C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |&1:2,4,7,9,11,r|
LogP: -2.69 · -2.690 (est)
CAS Datenbank: 709 · 709-50-2(CAS DataBase Reference)
EPA chemische Informationen: .beta.-D-Glucopyranoside, methyl (709-50-2)