4-[(2-hydroxyethyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49373
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H10N2O5/c12-4-3-10-7-2-1-6(9(13)14)5-8(7)11(15)16/h1-2,5,10,12H,3-4H2,(H,13,14)
• InChIKey: KRTQQHYYZBCHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[(2-Hydroxyethyl)amino]-3-nitrobenzoic acid; 4-(2-Hydroxy-ethylamino)-3-nitro-benzoic acid

Database IDs

• CAS Number: 59320-14-8
• MDL Number: MFCD00227244
• PubChem SID: 162054136
• PubChem CID: 2909623

CALCULATED PROPERTIES

• Acid pKa: 4.355856
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.16896605
• LogD (pH = 7.4): -1.9181445
• Log P: 1.003489
• Molar Refractivity: 57.125 cm^3
• Polarizability: 20.150042 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.345

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%