2,4-Dioxo-4-pyridin-3-ylbutanoic acid
Basic information
- CAS
394655-14-2- Standard SMILES
O=C(O)C(=O)CC(=O)c1cccnc1- InChIKey
PISWNSJFMUGNKU-UHFFFAOYSA-N- Molecular formula
- C9H7NO4
- Average molar mass
- 193.16 g/mol
- Monoisotopic mass
- 193.0375077
Names & identifiers
- Preferred name
- 2,4-Dioxo-4-pyridin-3-ylbutanoic acid
- IUPAC
- 2,4-dioxo-4-pyridin-3-ylbutanoic acid
- English name
- 2,4-Dioxo-4-pyridin-3-ylbutanoic acid
- Molecular formula
- C9H7NO4
- Molecular weight
- 193.16
Names & synonyms
394655-14-22,4-dioxo-4-pyridin-3-ylbutanoic acid2,4-Dioxo-4-(pyridin-3-yl)butanoic acid3-Pyridinebutanoicacid, a,g-dioxo-MFCD06245355CHEMBL1779682,4-dioxo-4-(3-pyridyl)butanoic acid2,4-Dioxo-4-pyridin-3-yl-butyric acidDTXSID50333673BDBM50137869AKOS0052574892,4-Dioxo-4-pyridin-3-ylbutanoic acid, AldrichCPR
Show more names
3-Pyridinebutanoic acid, α,γ-dioxo-2,4-Dioxo-4-(pyridin-3-yl)butanoic acid 95%
Database identifiers
- CAS
394655-14-2- PubChem CID
- 516696
- DTXSID
DTXSID50333673- ChEMBL
CHEMBL177968
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 84.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- form
- powder
- color
- Light yellow
- InChI
- 1S/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,13,14)
- InChIKey
- PISWNSJFMUGNKU-UHFFFAOYSA-N
- SMILES
- OC(=O)C(=O)CC(=O)c1cccnc1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 280 · P280-P301+P312-P304+P340
- Hazard Codes
- Xi
- WGK Germany
- 3 · WGK 3
- HS Code
- 2933399990 · 2933399990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H335-H302+H312+H332-H315
- Precautionary statements
- P280-P301+P312-P304+P340
Suppliers
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Related reactions
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Compound notes
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