Basic information
- CAS
26112-88-9- Standard SMILES
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)O)C[C@@H]1O- InChIKey
OICUZSPXIJAAEA-WTUOYXTGSA-N- Molecular formula
- C17H22N2O11
- Average molar mass
- 430.4 g/mol
- Monoisotopic mass
- 430.12235952
Overview
substrate for sialidases; structure given in first source
Names & identifiers
- Preferred name
- 2-O-(4-nitrophenyl)-N-acetylneuraminic acid
- IUPAC
- (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- English name
- 2-O-(p-Nitrophenyl)-alpha-D-N-acetylneuraminic acid
- Molecular formula
- C17H22N2O11
- Molecular weight
- 430.36
Names & synonyms
26112-88-92-O-(4-Nitrophenyl)-N-acetylneuraminic acid1-NpanaNP-Nanp-Nitrophenyl N-acetyl-alpha-neuraminideRefChem:88794(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acidp-Nitrophenyl N-acetyl-alpha-D-neuraminide2-O-(P-NITROPHENYL)-ALPHA-D-N-ACETYLNEURAMINICACID4-Nitrophenyl-5-acetamido-3,5-dideoxy-alpha-D-glycero-D-galacto-2-nonulopyranosidonic acidD-glycero-alpha-D-galacto-2-Nonulopyranosidonic acid, 4-nitrophenyl 5-(acetylamino)-3,5-dideoxy-MFCD00132944
Show more names
PNP-α-NeuNAcp-Nitrophenyl N-acetylneuraminic acid2-O-(4-Nitrophenyl)-α-D-N-acetylneuraminic acid2-o-(p-nitrophenyl)-α-d-n-acetylneuraminic acidα-Neuraminic acid, N-acetyl-2-O-(4-nitrophenyl)-2-O-(p-Nitrophenyl)-alpha-D-N-acetylneuraminic acid2-O-(p-Nitrophenyl)-α-D-N-acetylneuraminic acid2-O-(p-Nitrophenyl)-alpha-D-N-acetylneuraminic acid >=95%
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 212 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 634
Physicochemical properties
- Boiling point
- 853.315 · 853.315±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.613 · 1.613±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 25 mg/mL, · methanol: 25mg/mL, clear, colorless to faintly yellow
- form
- powder
- pka
- 1.391 · 1.391±0.70(predicted)
- InChI
- 1S/C17H22N2O11/c1-8(21)18-13-11(22)6-17(16(25)26,30-15(13)14(24)12(23)7-20)29-10-4-2-9(3-5-10)19(27)28/h2-5,11-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)
- InChIKey
- OICUZSPXIJAAEA-UHFFFAOYSA-N
- SMILES
- CC(=O)NC1C(O)CC(OC1C(O)C(O)CO)(Oc2ccc(cc2)N(=O)=O)C(O)=O
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 32 · NA.32
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319-H335-H351
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- risk_code
- 23/24/25-36/37/38-40
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- T
- safety_code
- 22-26-36/37/39-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301+H311+H331-H315-H319-H335-H351
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Uses2-O-(p-Nitrophenyl)-α-D-N-acetylneuraminic acid may be used as a substrate to measure sialidase enzyme activity.
Suppliers14 total
上海凯森斯生物科技有限公司18616988519 · [email protected]
杭州璟皓生物科技有限公司（原河南辛迪加生物）17513242016 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Watson Biotechnology Co.,Ltd+86-18186686046 · [email protected]
济南山目生物医药科技有限公司0531-88821801 15192360884 · [email protected]
深圳市金赛途生物科技有限公司0755-23251735 13302967066 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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