Basic information
- CAS
81937-41-9- Standard SMILES
COC(=O)c1ccccc1NC(=O)CC(C)=O- InChIKey
ZMRPSFSQZDTZLX-UHFFFAOYSA-N- Molecular formula
- C12H13NO4
- Average molar mass
- 235.24 g/mol
- Monoisotopic mass
- 235.0844579
Names & identifiers
- Preferred name
- Methyl 2-(3-oxobutanoylamino)benzoate
- IUPAC
- methyl 2-(3-oxobutanoylamino)benzoate
- English name
- N-Acetoacetanthranilic acid methyl ester
- Molecular formula
- C12H13NO4
- Molecular weight
- 235.24
Names & synonyms
81937-41-9methyl 2-(3-oxobutanoylamino)benzoateMethyl 2-(3-oxobutanamido)benzoatemethyl 2-(acetoacetylamino)benzoateBenzoic acid, 2-[(1,3-dioxobutyl)amino]-, methyl esterN-Acetoacetylanthranilic acid, methyl esterSCHEMBL6415809DTXSID40332635Methyl2-(3-oxobutanamido)benzoateGDA93741MFCD00121203SBB023618
Show more names
Methyl N-acetoacetylanthranilateN-Acetoacetanthranilic acid methyl ester
STK347888AKOS000313177methyl 2-[(3-oxobutanoyl)amino]benzoateST4114218CS-0240925EN300-2305982-(3-oxo-butanoylamino)-benzoic acid methyl esterSR-01000203507
Database identifiers
- CAS
81937-41-9- PubChem CID
- 459324
- DTXSID
DTXSID40332635- EC Number
- 617-273-2
- Nikkaji
- J1.237.340F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Melting point
- 79 · 79-80 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
- Boiling point
- 437.7 · 437.7±30.0 °C(Predicted)
- Density
- 1.234 · 1.234±0.06 g/cm3(Predicted)
- pka
- 10.98 · 10.98±0.46(Predicted)
Chemistry & industry
Suppliers2 total
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
3 records
Compound notes
Loading…