2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid

• ChemBase ID: 138972
• Molecular Formular: C15H11N3O7
• Molecular Mass: 345.26374
• Monoisotopic Mass: 345.05969971
• SMILES: c1ccc(cc1)C(C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(c1ccccc1)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)
• InChIKey: MIVUDAUOXJDARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid
• IUPAC Traditional name: [(3,5-dinitrophenyl)formamido](phenyl)acetic acid
• Synonyms: N-(3,5-Dinitrobenzoyl)-DL-α-phenylglycine; N-(3,5-二硝基苯甲酰基)-DL-α-苯甘氨酸

Database IDs

• CAS Number: 74958-71-7
• MDL Number: MFCD00064469
• PubChem SID: 162233223
• PubChem CID: 607127

CALCULATED PROPERTIES

• Acid pKa: 2.3442183
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6609723
• LogD (pH = 7.4): -1.1747988
• Log P: 2.3419433
• Molar Refractivity: 85.125 cm^3
• Polarizability: 30.908268 Å^3
• Polar Surface Area: 158.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (O2N)2C6H3CONHCH(C6H5)CO2H