2-(2-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanoic acid
Basic information
- CAS
899710-25-9- Standard SMILES
CCC(C(=O)O)N1C(=O)C(C)Oc2ccccc21- InChIKey
PHHQPAMCZCDDGC-UHFFFAOYSA-N- Molecular formula
- C13H15NO4
- Average molar mass
- 249.26 g/mol
- Monoisotopic mass
- 249.10010796
Names & identifiers
- Preferred name
- 2-(2-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanoic acid
- IUPAC
- 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
- English name
- 2-(2-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanoic acid
- Molecular formula
- C13H15NO4
- Molecular weight
- 249.27
Names & synonyms
2-(2-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanoic acid899710-25-92-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid4H-1,4-Benzoxazine-4-acetic acid, alpha-ethyl-2,3-dihydro-2-methyl-3-oxo-DTXSID701162428ALBB-007230AKOS000265804AKOS016345540EU-0033345SR-01000103867SR-01000103867-1I+/--Ethyl-2,3-dihydro-2-methyl-3-oxo-4H-1,4-benzoxazine-4-acetic acid
Show more names
2-(3-keto-2-methyl-1,4-benzoxazin-4-yl)butyric acid4H-1,4-Benzoxazine-4-acetic acid, α-ethyl-2,3-dihydro-2-methyl-3-oxo-
Database identifiers
- CAS
899710-25-9- PubChem CID
- 3381850
- DTXSID
DTXSID701162428
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- Boiling point
- 498.9 · 498.9±45.0 °C(Predicted)
- Density
- 1.258 · 1.258±0.06 g/cm3(Predicted)
- pka
- 3.62 · 3.62±0.10(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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