{[(2-nitrophenyl)methylidene]amino}(13C,15N1)urea

• ChemBase ID: 157680
• Molecular Formular: C8H8N4O3
• Molecular Mass: 211.15359263
• Monoisotopic Mass: 211.05706476
• SMILES: c1ccc(c(c1)/C=[15N]/[15NH][13C](=O)N)[N+](=O)[O-]
• Canonical SMILES: N[13C](=O)[15NH]/[15N]=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/i8+1,10+1,11+1
• InChIKey: OEOKLBSECDAYSM-HLDOMDIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-nitrophenyl)methylidene]amino}(^1^3C,^1^5N₁)urea
• IUPAC Traditional name: [(2-nitrophenyl)methylidene]amino(^1^3C,^1^5N₁)urea
• Synonyms: 2-NP-SCA-13C, 15N2; 2-Nitrobenzaldehyde semicarbazone-13C, 15N2; 2-NP-呋喃西林-13C, 15N2

Database IDs

• MDL Number: MFCD07370149
• PubChem SID: 24860773; 162251817
• PubChem CID: 16212188

CALCULATED PROPERTIES

• Acid pKa: 11.861764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7153976
• LogD (pH = 7.4): 0.71538585
• Log P: 0.71539897
• Molar Refractivity: 53.5664 cm^3
• Polarizability: 19.055998 Å^3
• Polar Surface Area: 113.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C713CH8N215N2O3

DETAILS

Sigma Aldrich - 34011

Legal Information
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