4-(dipropylamino)-3-nitrobenzoic acid

• ChemBase ID: 48274
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1([N+](=O)[O-])c(ccc(c1)C(=O)O)N(CCC)CCC
• Canonical SMILES: CCCN(c1ccc(cc1[N+](=O)[O-])C(=O)O)CCC
• InChI: InChI=1S/C13H18N2O4/c1-3-7-14(8-4-2)11-6-5-10(13(16)17)9-12(11)15(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: ACJQPPTURSKFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dipropylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(dipropylamino)-3-nitrobenzoic acid
• Synonyms: 4-(Dipropylamino)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12445716
• PubChem SID: 162053037
• PubChem CID: 28400196

CALCULATED PROPERTIES

• Acid pKa: 4.343998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2534938
• LogD (pH = 7.4): 0.50658107
• Log P: 3.4375174
• Molar Refractivity: 73.6127 cm^3
• Polarizability: 26.754292 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false