3-(4-aminophenyl)-N-(2-chlorophenyl)-3-oxopropanamide

• ChemBase ID: 138494
• Molecular Formular: C15H13ClN2O2
• Molecular Mass: 288.72892
• Monoisotopic Mass: 288.06655535
• SMILES: c1ccc(c(c1)NC(=O)CC(=O)c1ccc(cc1)N)Cl
• Canonical SMILES: O=C(Nc1ccccc1Cl)CC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C15H13ClN2O2/c16-12-3-1-2-4-13(12)18-15(20)9-14(19)10-5-7-11(17)8-6-10/h1-8H,9,17H2,(H,18,20)
• InChIKey: HNCOMANFPXOETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-N-(2-chlorophenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-(4-aminophenyl)-N-(2-chlorophenyl)-3-oxopropanamide
• Synonyms: 2-(4-Aminobenzoyl)-2′-chloroacetanilide; 2-(4-氨基苯甲酰基)-2′-氯乙酰苯胺

Database IDs

• CAS Number: 62253-94-5
• MDL Number: MFCD00142380
• PubChem SID: 24864129; 162232749
• PubChem CID: 3264480

CALCULATED PROPERTIES

• Acid pKa: 11.528084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.631735
• LogD (pH = 7.4): 2.6325002
• Log P: 2.6325424
• Molar Refractivity: 80.5874 cm^3
• Polarizability: 29.722538 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: H2NC6H4C(O)CH2C(O)NHC6H4Cl