2-nitro-5-(piperidin-1-yl)aniline

• ChemBase ID: 41538
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C1CCCN(C1)c1cc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N)N1CCCCC1
• InChI: InChI=1S/C11H15N3O2/c12-10-8-9(4-5-11(10)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2
• InChIKey: AUNKEFOSUQUFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(piperidin-1-yl)aniline
• IUPAC Traditional name: 2-nitro-5-(piperidin-1-yl)aniline
• Synonyms: 2-Nitro-5-piperidinoaniline

Database IDs

• CAS Number: 54997-99-8
• MDL Number: MFCD00545948
• PubChem SID: 162046301
• PubChem CID: 7062246

CALCULATED PROPERTIES

• Acid pKa: 15.825248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6926627
• LogD (pH = 7.4): 2.6927135
• Log P: 2.692714
• Molar Refractivity: 64.6537 cm^3
• Polarizability: 22.963114 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%