p-Nitrophenyl-N-acetyl-beta-D-galactosaminide
Basic information
- CAS
14948-96-0- Standard SMILES
CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O- InChIKey
OMRLTNCLYHKQCK-RKQHYHRCSA-N- Molecular formula
- C14H18N2O8
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.10631554
Overview
4-nitrophenyl N-acetyl-beta-D-galactosaminide is an N-acetyl-beta-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position.
Names & identifiers
- Preferred name
- p-Nitrophenyl-N-acetyl-beta-D-galactosaminide
- IUPAC
- N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
- English name
- 4-Nitrophenyl-N-acetyl-beta-D-galactosaminide
- Molecular formula
- C14H18N2O8
- Molecular weight
- 342.3
Names & synonyms
14948-96-0DTXSID2012650214-Nitrophenyl-2-acetamido-2-deoxygalactopyranosidepNPGalNAcPNP-GalNAcp-NITROPHENYL-N-ACETYL-beta-D-GALACTOSAMINIDERefChem:858155DTXCID3016956854-nitrophenyl-N-acetylamino-beta-galactosepara-nitrophenyl-N-acetyl-beta-D-galactosaminide239-024-3N-((2S,3R,4R,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)tetrahydro-2H-pyran-3-yl)acetamide
Show more names
PNP-NAGGalNAc1-PNPGalc1-β-PNPGalNAc1-β-PNPGALNAC1-BETA-PNPPNP-BETA-D-GALNACN-((2S,3R,4R,5R,6R)4-Nitrophenyl N-acetyl--4,5-Dihydroxy-6-(hydroxymethyl)
4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside4-nitrophenyl-n-acetyl-beta-d-galactosaminideMFCD00067360p-Nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranosideN-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamideGalNAc-beta-PNP4-nitrophenyl N-acetyl-beta-D-galactosaminide4-Nitrophenyl N-acetyl-|A-D-galactosaminide
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Melting point
- 181 °C · 181 °C
- Boiling point
- 694.7 · 694.7±55.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 50 mg/mL, · DMF: 50 mg/mL, clear, yellow-green
- pka
- 12.76 · 12.76±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 96194 · 96194
- Stability
- Hygroscopic
- InChI
- InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/s3
- InChIKey
- OMRLTNCLYHKQCK-JOAVLQHANA-N
- SMILES
- [C@H]1(O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)OC1=CC=C([N+]([O-])=O)C=C1 |&1:0,2,3,5,7,r|
- CAS DataBase Reference
- 14948 · 14948-96-0(CAS DataBase Reference)
- UNSPSC Code
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
- 10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29329990
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H314
- Precautionary statements
- P264b-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501c
Chemistry & industry
Applications
Usesp-Nitrophenyl 2-Acetamido-2-deoxy-β-D-galactopyranoside (cas# 14948-96-0) is a compound useful in organic synthesis.
General Description4-Nitrophenyl N-acetyl-β-D-galactosaminide is a chromogenic substrate for enzymes N-acetyl-β-D-galactosaminidase and N-Acetyl-β-D-hexosaminidase. It is membrane-permeable and serves as a substrate for the enzyme 6-sulfotransferase in Golgi vesicles.
Additional notes
DefinitionChEBI: An N-acetyl-beta-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position.
Suppliers
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Compound notes
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