Basic information
- CAS
54950-20-8- Standard SMILES
COC(=O)CC(=O)c1cccnc1- InChIKey
JUQKVXRLRKKRPL-UHFFFAOYSA-N- Molecular formula
- C9H9NO3
- Average molar mass
- 179.17 g/mol
- Monoisotopic mass
- 179.05824315
Names & identifiers
- Preferred name
- 3-Pyridinepropanoic acid, beta-oxo-, methyl ester
- IUPAC
- methyl 3-oxo-3-pyridin-3-ylpropanoate
- English name
- Methyl nicotinoylacetate
- Molecular formula
- C9H9NO3
- Molecular weight
- 179.18
Names & synonyms
54950-20-8Methyl (3-pyridinecarbonyl)acetate3-Pyridinepropanoic acid, beta-oxo-, methyl ester3-Pyridinepropanoic acid, .beta.-oxo-, methyl esterRefChem:505231611-214-4Methyl nicotinoylacetatemethyl 3-oxo-3-(pyridin-3-yl)propanoatemethyl 3-oxo-3-pyridin-3-ylpropanoateMFCD00216524methyl 3-oxo-3-(3-pyridyl)propanoateMethyl3-oxo-3-(pyridin-3-yl)propanoate
Show more names
BUTTPARK 18\10-46Methyl ntcotinoylacetateMethyl nicotinoylacetate,95%Methyl nicotinoylacetate, 95% 2.5GRbeta-oxo-3-pyridinepropanoicacimethylesterβ-Oxo-3-pyridinepropanoic acid methyl ester3-Oxo-3-(3-pyridyl)propionic acid methyl ester3-Pyridinepropanoic acid, β-oxo-, methyl ester
3-oxo-3-pyridin-3-ylpropionic acid methyl esterSCHEMBL82139Methyl 2-(nicotinoyl)acetateMethyl nicotinoylacetate, 97%SCHEMBL5397185DTXSID1068986SCHEMBL10542805SCHEMBL30489909
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Melting point
- 34 · 34-42 °C
- Boiling point
- 128 · 128-129 °C(Press: 1 Torr)
- Density
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.45 · 9.45±0.46(Predicted)
- form
- Crystalline Powder, Crystals and/or Chunks
- color
- White to yellow to brownish
- Water Solubility
- neglegible
- CAS DataBase Reference
- 54950 · 54950-20-8(CAS DataBase Reference)
- EPA Substance Registry System
- Methyl nicotinoylacetate (54950-20-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- Xi
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29333990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pyridinepropanoic acid, .beta.-oxo-, methyl ester: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers41 total
苏州奥佰医药科技有限公司1483287082 19962651230 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
Related reactions
17 records
Compound notes
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