4-methyl-3-oxo-N-phenylpentanamide

HCID 10219899

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Basic information

CAS: 124401-38-3
Standard SMILES: CC(C)C(=O)CC(=O)Nc1ccccc1
InChIKey: ADHRFDCBLJVNFO-UHFFFAOYSA-N
Molecular formula: C12H15NO2
Average molar mass: 205.25 g/mol
Monoisotopic mass: 205.11027872

Names & identifiers

Preferred name: 4-methyl-3-oxo-N-phenylpentanamide
IUPAC: 4-methyl-3-oxo-N-phenylpentanamide
English name: N-Phenyl-isobutyloylacetamide
Molecular formula: C12H15NO2
Molecular weight: 205.25

Names & synonyms

124401-38-34-methyl-3-oxo-N-phenylpentanamideDTXSID70436892RefChem:294310DTXCID90387716N-Phenyl-isobutyloylacetamideN-Phenyl Isobutyrylacetamide4-methyl-3-oxo-N-phenyl-pentanamidePentanamide, 4-methyl-3-oxo-N-phenyl-4-Methyl-3-oxopentanoic acid anilideMFCD00137795N-Phenyl-4-methyl-3-oxopentanamide

Show more names

2-IsobutyrylacetanilideAtorvastatin Impurity 66Atorvastatin Impurity 197N-PhNeyl-isobutyloyl AcetamideAtorvastatin calcium impurity 65

Atorvastatin Impurity 604-Methyl-3-oxo-N-phenylpentanamide; 4-Methyl-3-oxopentanoic acid anilide; 4-Methyl-3-oxopentanoic acid phenylamide; N-Phenyl-4-methyl-3-oxopentanamide; N-Phenyl Isobutyrylacetamideisobutyrylacetanilide4-Methyl-3-oxopentanoic acid phenylamideAtorvastatin Impurity 1TBE22EDS49SCHEMBL925581ADHRFDCBLJVNFO-UHFFFAOYSA-N

Database identifiers

CAS: 124401-38-3
PubChem CID: 10219899
DTXSID: DTXSID70436892
UNII: TBE22EDS49

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 47 · 47 - 49°C
Boiling point: 261 · 261-264 °C
Density: 1.103 · 1.103
Flash point: 159 °C · 159°C
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Metahnol (Slightly)
pka: 12.14 · 12.14±0.46(Predicted)
form: Solid
color: Off-White to Pale Pink
InChI: InChI=1S/C12H15NO2/c1-9(2)11(14)8-12(15)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKey: ADHRFDCBLJVNFO-UHFFFAOYSA-N
SMILES: C(NC1=CC=CC=C1)(=O)CC(=O)C(C)C
CAS DataBase Reference: 124401 · 124401-38-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c