chempirical

2-Nitrophenyl β-D-glucopyranoside

C12H15NO8CAS 2816-24-2301.25 g/mol

Open in Covalent MOL file
ON+O−OOHOHOHOOH
AcetalAlcoholEtherNitro

Properties

Molecular formula
C12H15NO8
Molar mass
301.25 g/mol
Exact mass
301.0798 Da
Melting point
140–141 °C
logP
-1.23Crippen estimate
Polar surface area
142.5 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
2816-24-2
SMILES
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
KUWPCJHYPSUOFW-RMPHRYRLSA-N
InChI
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • β-D-Glucopyranoside, 2-nitrophenyl
  • Glucopyranoside, o-nitrophenyl, β-D-
  • o-Nitrophenyl β-glucoside
  • o-Nitrophenyl β-D-glucopyranoside
  • 2-Nitrophenyl β-D-glucoside
  • o-Nitrophenyl β-D-glucoside
  • NSC 1947
  • 2-Nitrophenyl beta-D-glucopyranoside

Work with 2-Nitrophenyl β-D-glucopyranoside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

ortho-Nitrophenyl-β-galactoside369-07-3Diastereomer

Similar compounds

Salicin138-52-363 % similar 2-Chloro-4-nitrophenyl β-D-glucopyranoside120221-14-962 % similar o-Nitrophenyl β-D-xylopyranoside10238-27-461 % similar o-Nitrophenyl β-D-thiogalactoside1158-17-460 % similar Helicin618-65-559 % similar 4-Nitrophenyl beta-cellobioside3482-57-357 % similar p-Nitrophenyl β-D-lactoside4419-94-757 % similar Gal-G2-CNP157381-11-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

p-Nitrophenyl α-D-mannopyranoside10357-27-4 p-Nitrophenyl beta-D-glucopyranoside2492-87-7 p-Nitrophenyl β-D-galactopyranoside3150-24-1 p-Nitrophenyl β-D-mannopyranoside35599-02-1 p-Nitrophenyl α-D-glucopyranoside3767-28-0 p-Nitrophenyl α-D-galactopyranoside7493-95-0

Elsewhere

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