N-(4-amino-2-chlorophenyl)propanamide

• ChemBase ID: 45448
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N(c1c(cc(N)cc1)Cl)C(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C9H11ClN2O/c1-2-9(13)12-8-4-3-6(11)5-7(8)10/h3-5H,2,11H2,1H3,(H,12,13)
• InChIKey: GQPGEZWAHOTHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)propanamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)propanamide
• Synonyms: N-(4-Amino-2-chlorophenyl)propanamide

Database IDs

• CAS Number: 754193-08-3
• MDL Number: MFCD03906866
• PubChem SID: 162050211
• PubChem CID: 960640

CALCULATED PROPERTIES

• Acid pKa: 13.664769
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6836673
• LogD (pH = 7.4): 1.6865734
• Log P: 1.6866107
• Molar Refractivity: 55.0531 cm^3
• Polarizability: 20.087053 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false