4-(3-Methoxyanilino)-4-oxobutanoic acid
Basic information
- CAS
16141-44-9- Standard SMILES
COc1cccc(NC(=O)CCC(=O)O)c1- InChIKey
DLSAAWQLSTXCNZ-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- 4-(3-Methoxyanilino)-4-oxobutanoic acid
- IUPAC
- 4-(3-methoxyanilino)-4-oxobutanoic acid
- English name
- 4-(3-METHOXYANILINO)-4-OXOBUTANOIC ACID
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
16141-44-94-(3-Methoxyanilino)-4-oxobutanoic acid4-((3-methoxyphenyl)amino)-4-oxobutanoic acid3-[(3-methoxyphenyl)carbamoyl]propanoic acid4-[(3-methoxyphenyl)amino]-4-oxobutanoic acidF0722-37084-(3-methoxyanilino)-4-oxo-butanoic acid3-[N-(3-methoxyphenyl)carbamoyl]propanoic acidMFCD00239114NSC165987Maybridge3_004726CBKinase1_000030
Show more names
AKOS BBB/323OTAVA-BB 7110950142Butanoic acid, 4-[(3-methoxyphenyl)amino]-4-oxo-
CBKinase1_012430Cambridge id 5222117Oprea1_551539SCHEMBL3145742SCHEMBL3145750Succinamilic acid, 3'-methoxy-CCG-325DTXSID10304501
Database identifiers
- CAS
16141-44-9- PubChem CID
- 296135
- DTXSID
DTXSID10304501
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 118 °C · 118 °C
- Boiling point
- 485.1 · 485.1±30.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- 4.7 · 4.70±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…