Phenacylamine

HCID 11952

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Basic information

CAS: 613-89-8
Standard SMILES: NCC(=O)c1ccccc1
InChIKey: HEQOJEGTZCTHCF-UHFFFAOYSA-N
Molecular formula: C8H9NO
Average molar mass: 135.16 g/mol
Monoisotopic mass: 135.06841391

Overview

2-amino-1-phenylethanone is an aromatic ketone.

Names & identifiers

Preferred name: Phenacylamine
IUPAC: 2-amino-1-phenylethanone
English name: 2-Aminoecetophenone
Molecular formula: C8H9NO
Molecular weight: 135.16

Names & synonyms

Phenacylamine2-Amino-1-phenylethanone613-89-8omega-Aminoacetophenonealpha-Aminoacetophenonealpha-DemethylcathinoneACETOPHENONE, 2-AMINO-4M571C83H7DTXSID80210206RefChem:928990DTXCID40132697210-358-1

Show more names

Methylcathinon2-Aoecetophenonea-AminoacetophenoneMirabegron Impurity 822-Phenyl-2-oxoethanamineEthanone,2-aMino-1-phenyl-

2-Amino-1-phenylethan-1-one2-AminoecetophenoneEthanone, 2-amino-1-phenyl-2-amino-1-phenyl-ethanonealpha-Aminoactophenone.omega.-Aminoacetophenone1-Phenyl-2-aminoethanoneEINECS 210-358-1

Database identifiers

CAS: 613-89-8
PubChem CID: 11952
DTXSID: DTXSID80210206
ChEMBL: CHEMBL128079
ChEBI: CHEBI:104022
UNII: 4M571C83H7
EC Number: 210-358-1
Nikkaji: J11.349B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Experimental & physicochemical properties

Melting Point20 °C

Physical DescriptionLiquid

Collision Cross Section123.84 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 20 °C · 20°C
Boiling point: 97 · 97-99@1mm
Density: 1.118 · 1.118
refractive index: 1.616 · 1.6160 (estimate)
Flash point: 112 °C · 112°C
pka: 7.5 · 7.50±0.29(Predicted)
FDA UNII: 4 M571C83H7 · 4M571C83H7
HS Code: 2922390090 · 2922390090

Safety & regulation

Safety data

hs_code: 2922390090

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

Uses2-Aminoacetophenone is a ketone organic compound, which can be used as a reagent for the detection of acetoacetic acid and also used in organic synthesis.