2-nitro-4,5-dipropoxyaniline

• ChemBase ID: 251858
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1([N+](=O)[O-])cc(c(cc1N)OCCC)OCCC
• Canonical SMILES: CCCOc1cc([N+](=O)[O-])c(cc1OCCC)N
• InChI: InChI=1S/C12H18N2O4/c1-3-5-17-11-7-9(13)10(14(15)16)8-12(11)18-6-4-2/h7-8H,3-6,13H2,1-2H3
• InChIKey: GUNXHZFNPWODAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4,5-dipropoxyaniline
• IUPAC Traditional name: 2-nitro-4,5-dipropoxyaniline
• Synonyms: 2-nitro-4,5-dipropoxyaniline

Database IDs

• MDL Number: MFCD02103698
• PubChem SID: 164307768
• PubChem CID: 4677490

CALCULATED PROPERTIES

• Acid pKa: 16.22018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.17762
• LogD (pH = 7.4): 3.177622
• Log P: 3.1776223
• Molar Refractivity: 69.5547 cm^3
• Polarizability: 25.77653 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.617

Product Information

• Purity: 95%