Basic information
- CAS
4156-16-5- Standard SMILES
CC[n+]1ccc(-c2cccc(S(=O)(=O)[O-])c2)o1- InChIKey
MWOOKDULMBMMPN-UHFFFAOYSA-N- Molecular formula
- C11H11NO4S
- Average molar mass
- 253.28 g/mol
- Monoisotopic mass
- 253.04087883
Overview
reagent for rapid modification of carboxyl groups in proteins; structure
Names & identifiers
- Preferred name
- Woodward's reagent K
- IUPAC
- 3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonate
- English name
- 2-Ethyl-5-phenylisoxazolium-3'-sulfonate
- Molecular formula
- C11H11NO4S
- Molecular weight
- 253.27
Names & synonyms
4156-16-5Woodward's Reagent KN-ETHYL-5-PHENYLISOXAZOLIUM-3'-SULFONATE3BN309R76HNSC-82643DTXSID801944112-Ethyl-5-(3-sulfophenyl)isoxazolium, hydroxide, inn er saltreagent K, Woodward'sRefChem:163316DTXCID90116902223-988-72-Ethyl-5-phenylisoxazolium-3'-sulfonate
Show more names
-sulfonateWOODWARDS REAGENT KNEPISWOODWARD'S REAGWoodward's reagent K 95%N-Ethyl-5-phenylisoxazolium-3'2-Ethyl-5-phenylisoxazolium-3-sulfonate2-Ethyl-5-phenylisooxazoliuM-3-sulfonate
2-Ethyl-5-phenylisoxazolium-3-sulfonate3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonateMFCD00012128UNII-3BN309R76H3-(2-Ethyl-2H-isoxazol-1-ium-5-yl)benzenesulfonateNEPISEINECS 223-988-72-Ethyl-5-(3-sulfophenyl)isoxazolium inner salt
Database identifiers
- CAS
4156-16-5- PubChem CID
- 77804
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 216 · 216-219 °C (dec.)
- Density
- 1.3854 · 1.3854 (rough estimate)
- refractive index
- 1.479 · 1.4790 (estimate)
- storage temp.
- Store at RT.
- solubility
- 2 · insol MeCN, MeNO2, DMF, CH2Cl2; sol H2O.
- Merck
- 10050 · 10050
- BRN
- 4149224 · 4149224
- Major Application
- peptide synthesis
- InChI
- 1S/C11H11NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8H,2H2,1H3
- InChIKey
- MWOOKDULMBMMPN-UHFFFAOYSA-N
- SMILES
- CC[n+]1ccc(o1)-c2cccc(c2)S([O-])(=O)=O
- CAS DataBase Reference
- 4156 · 4156-16-5(CAS DataBase Reference)
- FDA UNII
- 3 BN309R76H · 3BN309R76H
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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.
Hazard information
Regulatory InformationIsoxazolium, 2-ethyl-5-(3-sulfophenyl)-, inner salt: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Applications
UsesPeptide-bond former.
Suppliers36 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
2 records
Compound notes
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