disodium bis(2-{2-[(2,6-dichlorophenyl)amino](1,2,3,4,5,6-13C6)phenyl}acetate) nonahydrate

• ChemBase ID: 157663
• Molecular Formular: C28H38Cl4N2Na2O13
• Molecular Mass: 810.31031806
• Monoisotopic Mass: 808.13259662
• SMILES: c1cc(c(c(c1)Cl)N[13c]1[13cH][13cH][13cH][13cH][13c]1CC(=O)[O-])Cl.c1cc(c(c(c1)Cl)N[13c]1[13cH][13cH][13cH][13cH][13c]1CC(=O)[O-])Cl.O.O.O.O.O.O.O.O.O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C[13c]1[13cH][13cH][13cH][13cH][13c]1Nc1c(Cl)cccc1Cl.[O-]C(=O)C[13c]1[13cH][13cH][13cH][13cH][13c]1Nc1c(Cl)cccc1Cl.O.O.O.O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/2C14H11Cl2NO2.2Na.9H2O/c2*15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;;;;;;;;;;;/h2*1-7,17H,8H2,(H,18,19);;;9*1H2/q;;2*+1;;;;;;;;;/p-2/i2*1+1,2+1,4+1,7+1,9+1,12+1
• InChIKey: PRLOWEIBESKIQR-IJYJQIEZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium bis(2-{2-[(2,6-dichlorophenyl)amino](1,2,3,4,5,6-^1^3C₆)phenyl}acetate) nonahydrate
• IUPAC Traditional name: disodium bis(2-{2-[(2,6-dichlorophenyl)amino](1,2,3,4,5,6-^1^3C₆)phenyl}acetate) nonahydrate
• Synonyms: [2-(2,6-Dichlorophenylamino)phenyl13C6]acetic acid sodium salt hemi(nonahydrate); Diclofenac-(acetophenyl ring-13C6) sodium salt hemi(nonahydrate)

Database IDs

• MDL Number: MFCD20264909
• PubChem SID: 162251800
• PubChem CID: 71312583

CALCULATED PROPERTIES

• Log P: 4.2590094
• Molar Refractivity: 86.2985 cm^3
• Polarizability: 28.92262 Å^3
• Polar Surface Area: 52.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.995652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7453504
• LogD (pH = 7.4): 1.0974493

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-50/53
• Safety Statements: 22-36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H410
• GHS Precautionary statements: P273-P301 + P310-P501

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C8H10Cl2NNaO2 · 4.5H2O

DETAILS

Sigma Aldrich - 35361

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC