2-[(2,3-dimethylphenyl)amino](1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 157634
• Molecular Formular: C15H15NO2
• Molecular Mass: 247.24102903
• Monoisotopic Mass: 247.13040775
• SMILES: Cc1cccc(c1C)N[13c]1[13cH][13cH][13cH][13cH][13c]1C(=O)O
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1Nc1cccc(c1C)C
• InChI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/i3+1,4+1,7+1,8+1,12+1,14+1
• InChIKey: HYYBABOKPJLUIN-MQISJZSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dimethylphenyl)amino](1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 2-[(2,3-dimethylphenyl)amino](1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 2-(2,3-Dimethylphenylamino)benzoic-13C6 acid; Mefenamic acid-(benzoic ring-13C6)

Database IDs

• MDL Number: MFCD20036277
• PubChem SID: 162251771
• PubChem CID: 71312567

CALCULATED PROPERTIES

• Acid pKa: 3.885851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7780464
• LogD (pH = 7.4): 2.176643
• Log P: 5.3975973
• Molar Refractivity: 71.8828 cm^3
• Polarizability: 26.912666 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C9H15NO2

DETAILS

Sigma Aldrich - 35364

Legal Information
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