4-(2-Methoxy-phenylcarbamoyl)-butyric acid
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Basic information
- CAS
401629-34-3- Standard SMILES
COc1ccccc1NC(=O)CCCC(=O)O- InChIKey
NAXHDZDREUYJPN-UHFFFAOYSA-N- Molecular formula
- C12H15NO4
- Average molar mass
- 237.25 g/mol
- Monoisotopic mass
- 237.10010796
Names & identifiers
- Preferred name
- 4-(2-Methoxy-phenylcarbamoyl)-butyric acid
- IUPAC
- 5-(2-methoxyanilino)-5-oxopentanoic acid
- English name
- 4-(2-METHOXY-PHENYLCARBAMOYL)-BUTYRIC ACID
- Molecular formula
- C12H15NO4
- Molecular weight
- 237.25
Names & synonyms
4-(2-Methoxy-phenylcarbamoyl)-butyric acid401629-34-35-(2-methoxyanilino)-5-oxopentanoic acid5-((2-Methoxyphenyl)amino)-5-oxopentanoic acid4-[(2-methoxyphenyl)carbamoyl]butanoic acidCBKinase1_000106CBKinase1_012506Cambridge id 5222083Oprea1_026135Oprea1_602047CBDivE_007891SCHEMBL27909126
Show more names
5-(2-methoxyanilino)-5-oxopentanoatePentanoic acid, 5-[(2-methoxyphenyl)amino]-5-oxo-
DTXSID80354038SBB300695AKOS000300367DB-049541ST500138734-[N-(2-methoxyphenyl)carbamoyl]butanoic acidAB00075777-01BRD-K13094250-001-01-8
Database identifiers
- CAS
401629-34-3- PubChem CID
- 762585
- DTXSID
DTXSID80354038
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Boiling point
- 469.6 · 469.6±25.0 °C(Predicted)
- Density
- 1.244 · 1.244±0.06 g/cm3(Predicted)
- pka
- 4 · 4+-.0.10(Predicted)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- 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
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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