4-nitro-2-(propylamino)benzoic acid

• ChemBase ID: 276565
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1cc(c(C(=O)O)cc1)NCCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NCCC)c(cc1)C(=O)O
• InChI: InChI=1S/C10H12N2O4/c1-2-5-11-9-6-7(12(15)16)3-4-8(9)10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)
• InChIKey: LUWSXRPDVOLFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(propylamino)benzoic acid
• IUPAC Traditional name: 4-nitro-2-(propylamino)benzoic acid
• Synonyms: 4-nitro-2-(propylamino)benzoic acid

Database IDs

• MDL Number: MFCD19382224
• PubChem SID: 164332475
• PubChem CID: 54594240

CALCULATED PROPERTIES

• Acid pKa: 4.206685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.205633
• LogD (pH = 7.4): -0.49302834
• Log P: 2.5729213
• Molar Refractivity: 60.1053 cm^3
• Polarizability: 21.276714 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.647

Product Information

• Purity: 95%