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

• ChemBase ID: 228351
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: [N+](=O)(c1c(cc(C(=O)NCC(=O)O)cc1)C)[O-]
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c1-6-4-7(2-3-8(6)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)
• InChIKey: MQWUJWRMCMDPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03970403
• PubChem SID: 164284261
• PubChem CID: 2404867

CALCULATED PROPERTIES

• Acid pKa: 2.775322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6833447
• LogD (pH = 7.4): -2.5169804
• Log P: 0.97895104
• Molar Refractivity: 58.4836 cm^3
• Polarizability: 21.18376 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.248

Product Information

• Purity: 95%