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

• ChemBase ID: 41537
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C1CCN(C1)c1cc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N)N1CCCC1
• InChI: InChI=1S/C10H13N3O2/c11-9-7-8(12-5-1-2-6-12)3-4-10(9)13(14)15/h3-4,7H,1-2,5-6,11H2
• InChIKey: KZZVVXNPKKQIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00545947
• PubChem SID: 162046300
• PubChem CID: 2760239

CALCULATED PROPERTIES

• Acid pKa: 15.825245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2481253
• LogD (pH = 7.4): 2.248145
• Log P: 2.2481453
• Molar Refractivity: 60.0527 cm^3
• Polarizability: 21.129368 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%