3-nitro-4-(propylamino)benzoic acid

• ChemBase ID: 49271
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCC)[O-]
• Canonical SMILES: CCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C10H12N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h3-4,6,11H,2,5H2,1H3,(H,13,14)
• InChIKey: OVDGUTHABMXVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(propylamino)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(propylamino)benzoic acid
• Synonyms: 3-Nitro-4-(propylamino)benzoic acid

Database IDs

• CAS Number: 68740-31-8
• MDL Number: MFCD02089273
• PubChem SID: 162054034
• PubChem CID: 11715556

CALCULATED PROPERTIES

• Acid pKa: 4.358732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4031366
• LogD (pH = 7.4): -0.3465457
• Log P: 2.5729213
• Molar Refractivity: 60.1053 cm^3
• Polarizability: 21.27621 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false