2-(aminomethyl)-4-nitroaniline hydrochloride

• ChemBase ID: 55521
• Molecular Formular: C7H10ClN3O2
• Molecular Mass: 203.6262
• Monoisotopic Mass: 203.04615426
• SMILES: c1c(ccc(c1CN)N)[N+](=O)[O-].Cl
• Canonical SMILES: NCc1cc(ccc1N)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H9N3O2.ClH/c8-4-5-3-6(10(11)12)1-2-7(5)9;/h1-3H,4,8-9H2;1H
• InChIKey: PSEPJUDHODRVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-nitroaniline hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-4-nitroaniline hydrochloride
• Synonyms: [2-(Aminomethyl)-4-nitrophenyl]amine hydrochloride

Database IDs

• MDL Number: MFCD08458818
• PubChem SID: 162060284
• PubChem CID: 23085707

CALCULATED PROPERTIES

• Acid pKa: 18.861843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5987597
• LogD (pH = 7.4): -1.1055155
• Log P: 0.21007249
• Molar Refractivity: 46.5565 cm^3
• Polarizability: 16.715834 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false