Basic information
- CAS
5437-98-9- Standard SMILES
COc1ccc(NC(=O)CC(C)=O)cc1- InChIKey
SWAJJKROCOJICG-UHFFFAOYSA-N- Molecular formula
- C11H13NO3
- Average molar mass
- 207.23 g/mol
- Monoisotopic mass
- 207.08954328
Names & identifiers
- Preferred name
- 4'-Methoxyacetoacetanilide
- IUPAC
- N-(4-methoxyphenyl)-3-oxobutanamide
- English name
- 4'-Methoxyacetoacetanilide
- Molecular formula
- C11H13NO3
- Molecular weight
- 207.23
Names & synonyms
N-(4-Methoxyphenyl)-3-oxobutanamide4'-Methoxyacetoacetanilidep-ACETOACETANISIDIDEButanamide, N-(4-methoxyphenyl)-3-oxo-Acetoacet-p-anisididep-AcetoacetanisidineN-(4-Methoxyphenyl)acetoacetamidepara-Acetoacetanisididep-MethoxyacetoacetanilideAcetoacetanilide, 4'-methoxy-NSC 16508EINECS 226-615-6
Show more names
AAPAR89439alpha-APAAKOS B029142P-ACETOACETANISIDE4'-MethoxyacetoacetaAcetoAcet-P-Anisilide
Butanamide, N-(4-methoxyphenyl)-oxo-NSC 116392NSC 216130DTXSID7044689N-(4-Methoxyphenyl)acetylacetamideUNII-YCG3918U16BRN 2213866AI3-52429
Database identifiers
- CAS
5437-98-9- PubChem CID
- 21576
- DTXSID
DTXSID7044689- ChEMBL
CHEMBL3185475- UNII
- YCG3918U16
- EC Number
- 226-615-6
- Nikkaji
- J86.303C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 232
Experimental & physicochemical properties
Collision Cross Section160.2 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7044689]
Physicochemical properties
- Melting point
- 115 · 115-118 °C
- Boiling point
- 346.25 °C · 346.25°C (rough estimate)
- Density
- 1.1878 · 1.1878 (rough estimate)
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- refractive index
- 1.51 · 1.5100 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 11.35 · 11.35±0.46(Predicted)
- form
- Powder
- color
- White to Blue
- Water Solubility
- soluble
- LogP
- 0.85 at · 0.85 at 23℃ and pH8.3-8.6
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 80.6% (104 of 129) of all reports.
Warning
H302 (18.6%): 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 129 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanamide, N-(4-methoxyphenyl)-3-oxo-
REACH registered substance: 4'-methoxyacetoacetanilide (EC: 226-615-6)
Hazard Classes and CategoriesAcute Tox. 4 (18.6%)
Safety data
- tsca
- TSCA listed
- rtecs
- AK4598010
- hs_code
- 2924297099
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanamide, N-(4-methoxyphenyl)-3-oxo-: ACTIVE
Applications
UsesN-(4-Methoxyphenyl)-3-oxobutanamide is an intermediate in the synthesis of Tafenoquine-d3 Succinate is the labelled analog of Tatenoquine (T004760), a new 8-aminoquinoline with an improved therapeutic index and safety profile as compared to primaquine (P733500).Tafenoquine has the potential to become a widely used drug in the prevention and treatment of malaria infection and could replace some currently used drugs as resistant strains of Plasmodium species increase.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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