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

• ChemBase ID: 49502
• Molecular Formular: C10H12N2O5
• Molecular Mass: 240.21268
• Monoisotopic Mass: 240.07462149
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCOC)[O-]
• Canonical SMILES: COCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C10H12N2O5/c1-17-5-4-11-8-3-2-7(10(13)14)6-9(8)12(15)16/h2-3,6,11H,4-5H2,1H3,(H,13,14)
• InChIKey: RSCXWQLDHNTXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyethyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(2-methoxyethyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[(2-Methoxyethyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02089281
• PubChem SID: 162054265
• PubChem CID: 4738197

CALCULATED PROPERTIES

• Acid pKa: 4.355844
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47414926
• LogD (pH = 7.4): -1.275027
• Log P: 1.6466155
• Molar Refractivity: 61.8762 cm^3
• Polarizability: 22.030035 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 205°C
• Hydrophobicity(logP): 1.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%