5-chloro-N-[2-chloro-4-nitro(1,2,3,4,5,6-13C6)phenyl]-2-hydroxybenzamide hydrate

• ChemBase ID: 157636
• Molecular Formular: C13H10Cl2N2O5
• Molecular Mass: 351.09082903
• Monoisotopic Mass: 350.01680582
• SMILES: c1cc(c(cc1Cl)C(=O)N[13c]1[13cH][13cH][13c]([13cH][13c]1Cl)[N+](=O)[O-])O.O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N[13c]1[13cH][13cH][13c]([13cH][13c]1Cl)[N+](=O)[O-])O.O
• InChI: InChI=1S/C13H8Cl2N2O4.H2O/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;/h1-6,18H,(H,16,19);1H2/i2+1,3+1,6+1,8+1,10+1,11+1
• InChIKey: ZBXRPLQCPHTHLM-GHTRJKFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-chloro-4-nitro(1,2,3,4,5,6-^1^3C₆)phenyl]-2-hydroxybenzamide hydrate
• IUPAC Traditional name: 5-chloro-N-[2-chloro-4-nitro(1,2,3,4,5,6-^1^3C₆)phenyl]-2-hydroxybenzamide hydrate
• Synonyms: 5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide-13C6 hydrate; Niclosamide-(2-chloro-4-nitrophenyl-13C6) hydrate

Database IDs

• MDL Number: MFCD20036278
• PubChem SID: 162251773
• PubChem CID: 71312569

CALCULATED PROPERTIES

• Acid pKa: 6.8869996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.892324
• LogD (pH = 7.4): 3.2899356
• Log P: 3.909639
• Molar Refractivity: 80.5067 cm^3
• Polarizability: 29.329649 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

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): 13C6C7H8Cl2N2O4 · xH2O

DETAILS

Sigma Aldrich - 35365

Legal Information
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