2-[(2-hydroxyethyl)amino]-5-nitrobenzoic acid

• ChemBase ID: 231842
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O5/c12-4-3-10-8-2-1-6(11(15)16)5-7(8)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14)
• InChIKey: ZCXBRELULXFLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(2-hydroxyethyl)amino]-5-nitrobenzoic acid
• Synonyms: 2-(2-Hydroxy-ethylamino)-5-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03983035
• PubChem SID: 164287752
• PubChem CID: 3716549

CALCULATED PROPERTIES

• Acid pKa: 4.178453
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3356105
• LogD (pH = 7.4): -2.0445123
• Log P: 1.003489
• Molar Refractivity: 57.125 cm^3
• Polarizability: 20.149265 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%