chempirical

p-Nitrophenyl beta-D-glucopyranoside

C12H15NO8CAS 2492-87-7301.25 g/mol

Open in Covalent MOL file
ON+O−OOOHOHHOHO
AcetalAlcoholEtherNitro

Properties

Molecular formula
C12H15NO8
Molar mass
301.25 g/mol
Exact mass
301.0798 Da
Melting point
165–168 °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

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P301+P317, P308+P316, P330, P405, P501

Identifiers

CAS number
2492-87-7
SMILES
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey
IFBHRQDFSNCLOZ-RMPHRYRLSA-N
InChI
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

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Names and synonyms

10 names
  • P-Nitrophenyl β-D-glucopyranoside
  • β-D-Glucopyranoside, 4-nitrophenyl
  • Glucopyranoside, p-nitrophenyl, β-D-
  • 4-Nitrophenyl β-D-glucopyranoside
  • p-Nitrophenyl β-glucoside
  • 4-Nitrophenyl β-D-glucoside
  • p-Nitrophenol β-D-glucoside
  • p-Nitrophenyl glucopyranoside
  • PNPG
  • p-Nitrophenyl β-D-glucoside

Work with p-Nitrophenyl beta-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.

p-Nitrophenyl β-D-galactopyranoside3150-24-1Diastereomer p-Nitrophenyl α-D-galactopyranoside7493-95-0Diastereomer p-Nitrophenyl α-D-glucopyranoside3767-28-0Diastereomer p-Nitrophenyl α-D-mannopyranoside10357-27-4Diastereomer p-Nitrophenyl β-D-mannopyranoside35599-02-1Diastereomer

Similar compounds

4-Nitrophenyl beta-cellobioside3482-57-387 % similar p-Nitrophenyl β-D-lactoside4419-94-787 % similar 2-Chloro-4-nitrophenyl β-D-glucopyranoside120221-14-967 % similar p-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside10139-02-367 % similar p-Nitrophenyl-N-acetyl-β-D-galactosaminide14948-96-067 % similar p-Nitrophenyl N-acetyl-β-D-glucosaminide3459-18-567 % similar p-Nitrophenyl α-L-fucoside10231-84-266 % similar 4-Nitrophenyl beta-D-Fucopyranoside1226-39-766 % similar

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

Same formula

2-Nitrophenyl β-D-glucopyranoside2816-24-2 ortho-Nitrophenyl-β-galactoside369-07-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook