2-nitrophenyl beta-D-glucopyranoside
Basic information
- CAS
2816-24-2- Standard SMILES
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
KUWPCJHYPSUOFW-RMPHRYRLSA-N- Molecular formula
- C12H15NO8
- Average molar mass
- 301.25 g/mol
- Monoisotopic mass
- 301.07976644
Names & identifiers
- Preferred name
- 2-nitrophenyl beta-D-glucopyranoside
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
- English name
- 2-Nitrophenyl-beta-D-glucopyranoside
- Molecular formula
- C12H15NO8
- Molecular weight
- 301.25
Names & synonyms
2816-24-22-Nitrophenyl beta-D-glucopyranoside2-Nitrophenyl-beta-D-glucopyranosideo-Nitrophenyl beta-D-glucopyranoside2-NP-beta-Glcortho-nitrophenyl-beta-d-glucopyranosideDTXSID901300913RefChem:477223DTXCID001731018220-568-52-Nitrophenyl b-D-glucopyranoside2-Nitrophenyl |A-D-glucopyranoside
Show more names
2-Nitrophenyl β-D-glucopyranosideNsc 1947ONP-BETA-D-GLCSodiumacidsaltEinecs 220-568-5INDOXYL-GLUCOSIDEONP BETA-D-GLUCOPYRANOSIDE2-NITROPHENYL-B-D-GLUCOSIDE2-Nitrophenyl β-D-glucoside
o-Nitrophenyl beta-glucoside(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triolMFCD00065048b-D-Glucopyranoside, 2-nitrophenyl(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triolo-NPG2-Nitrophenyl beta-D-glucoside2-Nitrophenyl ?-D-Glucopyranoside; 2-Nitrophenyl ?-D-Glucoside; NSC 1947;
Database identifiers
- CAS
2816-24-2- PubChem CID
- 92941
- DTXSID
DTXSID901300913- ChEMBL
CHEMBL4442376- EC Number
- 220-568-5
- Nikkaji
- J306.754H
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Melting point
- 141 · 141-142℃
- Boiling point
- 572.4 · 572.4±50.0 °C(Predicted)
- Density
- 1.599 · 1.599±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- powder
- pka
- 12.69 · 12.69±0.70(Predicted)
- color
- light yellow
- Water Solubility
- Soluble in water
- BRN
- 92206 · 92206
- InChI
- InChI=1/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-/s3
- InChIKey
- KUWPCJHYPSUOFW-IDEGKBHYNA-N
- SMILES
- [C@@H]1([C@H](O)[C@H]([C@@H](O)[C@@H](CO)O1)O)OC1C=CC=CC=1[N+]([O-])=O |&1:0,1,3,4,6,r|
- CAS DataBase Reference
- 2816 · 2816-24-2(CAS DataBase Reference)
- UNSPSC Code
- 12352204 · 12352204
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 3-10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29400090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
Uses2-Nitrophenyl b-D-Glucopyranoside is used in preparation of phenol glycosides and their use in treatment of urolithiasis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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