2-[(4-methoxy-3-nitrophenyl)formamido]acetic acid

• ChemBase ID: 228320
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: [N+](=O)(c1cc(C(=O)NCC(=O)O)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)NCC(=O)O
• InChI: InChI=1S/C10H10N2O6/c1-18-8-3-2-6(4-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)
• InChIKey: CEYJLPHGQAHEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxy-3-nitrophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-methoxy-3-nitrophenyl)formamido]acetic acid
• Synonyms: (4-Methoxy-3-nitro-benzoylamino)-acetic acid

Database IDs

• MDL Number: MFCD03970401
• PubChem SID: 164284230
• PubChem CID: 2404856

CALCULATED PROPERTIES

• Acid pKa: 2.3813708
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6686802
• LogD (pH = 7.4): -3.207759
• Log P: 0.3078584
• Molar Refractivity: 59.9056 cm^3
• Polarizability: 22.008728 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.656

Product Information

• Purity: 95%