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

• ChemBase ID: 117120
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1c(C(C(=O)O)N)cccc1)[O-]
• Canonical SMILES: OC(=O)C(c1ccccc1[N+](=O)[O-])N
• InChI: InChI=1S/C8H8N2O4/c9-7(8(11)12)5-3-1-2-4-6(5)10(13)14/h1-4,7H,9H2,(H,11,12)
• InChIKey: CEBXNGWSHWJBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506322
• PubChem SID: 162101947
• PubChem CID: 22134358

CALCULATED PROPERTIES

• Acid pKa: 0.9071074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5340142
• LogD (pH = 7.4): -1.5828649
• Log P: -1.53358
• Molar Refractivity: 47.686 cm^3
• Polarizability: 18.01579 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.67773

Product Information

• Purity: 95+%
• Salt Data: HCl