Basic information
- CAS
1083-57-4- Standard SMILES
CCOc1ccc(NC(=O)CC(C)O)cc1- InChIKey
LIAWQASKBFCRNR-UHFFFAOYSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.1208434
Overview
Bucetin is an organic molecular entity.
Names & identifiers
- Preferred name
- Bucetin
- IUPAC
- N-(4-ethoxyphenyl)-3-hydroxybutanamide
- English name
- 3-HYDROXY-P-BUTYROPHENETIDINE
- Molecular formula
- C12H17NO3
- Molecular weight
- 223.27
Names & synonyms
Bucetin1083-57-4N-(4-Ethoxyphenyl)-3-hydroxybutanamideBetadid3-Hydroxy-p-butyrophenetidideBucetineButanamide, N-(4-ethoxyphenyl)-3-hydroxy-BucetinaBucetinum3-Hydroxy-4-butyrophenetididep-BUTYROPHENETIDIDE, 3-HYDROXY-DTXSID6020721
Show more names
LABOTEST-BB LT00771786Bucetin, 10 mM in DMSOInhibitor,Bucetin,inhibit3-hydroxy-p-butyrophenetidid3-hydroxybutyr-4-phenetidide3-HYDROXY-P-BUTYROPHENETIDINE
6M7CVQ8PF8beta-Hydroxybutyric acid-p-phenetidideNSC-320045NSC-759243DTXCID40721NHB-PPTRefChem:570449N02BE04
Database identifiers
- CAS
1083-57-4、156674-10-1、156674-11-2- PubChem CID
- 14130
- DTXSID
DTXSID6020721- ChEMBL
CHEMBL1697856- ChEBI
CHEBI:31311- UNII
- 1Z23WB033I、6M7CVQ8PF8、PLF54F8S2F
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 212
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Collision Cross Section
155.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID6020721]
146.67 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
152.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 160 °C · 160 °C
- Boiling point
- 364.56 °C · 364.56°C (rough estimate)
- Density
- 1.1223 · 1.1223 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- pka
- 14.07 · 14.07±0.70(Predicted)
- color
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
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P203, P261, P271, P280, P302+P352, P304+P340, P317, P318, P321, P362+P364, 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. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EU0900000
- hs_code
- 2924.29.7790
- Toxicity
- LD50 in mice (mg/kg): 790 i.p., 2800 orally (Fujimura)
- risk_code
- 45-46-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- T
- safety_code
- 53-22-36/37/39-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H312+H332-H350
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationCarc. 1B
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
Uses & manufacturing
Use ClassificationPharmaceuticals
General Manufacturing InformationButanamide, N-(4-ethoxyphenyl)-3-hydroxy-: INACTIVE
Applications
UsesBucetin is an antipyretic and analgesic drug that is chemically similar to phenacetin. The use of Bucetin has been withdrawn due to renal toxicity.
Uses3-Hydroxy-p-butyrophenetidine is an antipyretic and analgesic drug that is chemically similar to phenacetin (P294580). The use of 3-Hydroxy-p-butyrophenetidine has been withdrawn due to renal toxicity.
Upstream & downstream products
Upstream raw materials
Suppliers49 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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