4-[(3-ethoxypropyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49788
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCCOCC)[O-]
• Canonical SMILES: CCOCCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C12H16N2O5/c1-2-19-7-3-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16)
• InChIKey: QFMUYWUUTPFYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-ethoxypropyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(3-ethoxypropyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[(3-Ethoxypropyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12550716
• PubChem SID: 162054551
• PubChem CID: 25744628

CALCULATED PROPERTIES

• Acid pKa: 4.3586097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.89348495
• LogD (pH = 7.4): -0.8561761
• Log P: 2.0633833
• Molar Refractivity: 71.4902 cm^3
• Polarizability: 25.668995 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false