2-[(2-nitrophenyl)amino]acetic acid

• ChemBase ID: 262779
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1c(NCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c11-8(12)5-9-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12)
• InChIKey: LGBCEZSPCHBRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)amino]acetic acid
• IUPAC Traditional name: [(2-nitrophenyl)amino]acetic acid
• Synonyms: 2-[(2-nitrophenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00771928
• PubChem SID: 164318689
• PubChem CID: 21554

CALCULATED PROPERTIES

• Acid pKa: 3.1351118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8240099
• LogD (pH = 7.4): -1.9421848
• Log P: 1.5139915
• Molar Refractivity: 49.6611 cm^3
• Polarizability: 17.666952 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%