2-methyl-2-[(4-nitrophenyl)amino]propanoic acid

• ChemBase ID: 270426
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1ccc(NC(C(=O)O)(C)C)cc1)[O-]
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H12N2O4/c1-10(2,9(13)14)11-7-3-5-8(6-4-7)12(15)16/h3-6,11H,1-2H3,(H,13,14)
• InChIKey: OLVSJCXKKXRGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(4-nitrophenyl)amino]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[(4-nitrophenyl)amino]propanoic acid
• Synonyms: 2-methyl-2-[(4-nitrophenyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD14608333
• PubChem SID: 164326336
• PubChem CID: 50986509

CALCULATED PROPERTIES

• Acid pKa: 3.2818394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3345754
• LogD (pH = 7.4): -1.5643629
• Log P: 1.8655216
• Molar Refractivity: 58.8683 cm^3
• Polarizability: 21.300858 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%