Basic information
- CAS
436088-81-2- Standard SMILES
Cc1ccc2oc(=O)c(CCC(=O)O)nc2c1- InChIKey
QMYMRFFXOLTZGD-UHFFFAOYSA-N- Molecular formula
- C12H11NO4
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.06880783
Names & identifiers
- Preferred name
- Bas 04358506
- IUPAC
- 3-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)propanoic acid
- English name
- 3-(6-METHYL-2-OXO-2H-BENZO[1,4]OXAZIN-3-YL)-PROPIONIC ACID
- Molecular formula
- C12H11NO4
- Molecular weight
- 233.22
Names & synonyms
436088-81-2BAS 04358506DTXSID80351901RefChem:320950DTXCID703029673-(6-Methyl-2-oxo-2H-benzo[1,4]oxazin-3-yl)-propionic acid3-(6-methyl-2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid3-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)propanoic acidTimTec1_006095Oprea1_147549Oprea1_329141QMYMRFFXOLTZGD-UHFFFAOYSA-N
Show more names
AKOS B024744TIMTEC-BB SBB007280ART-CHEM-BB B0247442H-1,4-Benzoxazine-3-propanoic acid, 6-methyl-2-oxo-
HMS1551F01STK400211AKOS000314598CCG-114703ST075573SR-01000360594SR-01000360594-13-(6-methyl-2-oxobenzo[e]1,4-oxazin-3-yl)propanoic acid
Database identifiers
- CAS
436088-81-2- PubChem CID
- 713072
- DTXSID
DTXSID80351901
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Melting point
- 175 °C · 175 °C(Solv: ethanol (64-17-5))
- Boiling point
- 463.3 · 463.3±55.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 4.37 · 4.37±0.10(Predicted)
Chemistry & industry
Suppliers5 total
ASINEX-REAG[email protected]
TIMTEC-BB[email protected]
MATRIX[email protected]
ART-CHEM-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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