2-amino-1-(4-nitrophenyl)ethan-1-one hydrate hydrochloride

• ChemBase ID: 80157
• Molecular Formular: C8H11ClN2O4
• Molecular Mass: 234.63694
• Monoisotopic Mass: 234.04073452
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)CN)[O-].Cl.O
• Canonical SMILES: NCC(=O)c1ccc(cc1)[N+](=O)[O-].O.Cl
• InChI: InChI=1S/C8H8N2O3.ClH.H2O/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;;/h1-4H,5,9H2;1H;1H2
• InChIKey: MOJVJGPKYPKSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-nitrophenyl)ethan-1-one hydrate hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-nitrophenyl)ethanone hydrate hydrochloride
• Synonyms: 2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate; 4-Nitrophenacylamine hydrochloride hydrate

Database IDs

• CAS Number: 4740-22-1
• MDL Number: MFCD03659692
• PubChem SID: 162067277
• PubChem CID: 2775869

CALCULATED PROPERTIES

• Acid pKa: 17.815855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1716517
• LogD (pH = 7.4): 0.32208672
• Log P: 0.5467477
• Molar Refractivity: 47.1452 cm^3
• Polarizability: 17.492136 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant