2-nitro-5-(2-phenylacetamido)benzoic acid

• ChemBase ID: 134360
• Molecular Formular: C15H12N2O5
• Molecular Mass: 300.26618
• Monoisotopic Mass: 300.07462149
• SMILES: c1ccc(cc1)CC(=O)Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N2O5/c18-14(8-10-4-2-1-3-5-10)16-11-6-7-13(17(21)22)12(9-11)15(19)20/h1-7,9H,8H2,(H,16,18)(H,19,20)
• InChIKey: QHVQEQRGDKOHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(2-phenylacetamido)benzoic acid
• IUPAC Traditional name: 2-nitro-5-(2-phenylacetamido)benzoic acid
• Synonyms: 6-Nitro-3-(phenylacetamido)benzoic acid

Database IDs

• CAS Number: 52033-70-2
• MDL Number: MFCD00043603
• PubChem SID: 24897865; 162228636
• PubChem CID: 193864

CALCULATED PROPERTIES

• Acid pKa: 2.1424315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4913655
• LogD (pH = 7.4): -0.8785601
• Log P: 2.642863
• Molar Refractivity: 80.2238 cm^3
• Polarizability: 29.062885 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - N8883

Substrates
Substrate for penicillin amidase.