(2-methanesulfonyl-2-methylpropylidene)amino N-(13C)methyl(13C)carbamate

• ChemBase ID: 143378
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 224.24736968
• Monoisotopic Mass: 224.07413761
• SMILES: CC(C)(/C=N/O[13C](=O)N[13CH3])S(=O)(=O)C
• Canonical SMILES: [13CH3]N[13C](=O)O/N=C/C(S(=O)(=O)C)(C)C
• InChI: InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/i3+1,6+1
• InChIKey: YRRKLBAKDXSTNC-NUAFKTQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonyl-2-methylpropylidene)amino N-(^1^3C)methyl(^1^3C)carbamate
• IUPAC Traditional name: (2-methanesulfonyl-2-methylpropylidene)amino N-(^1^3C)methyl(^1^3C)carbamate
• Synonyms: Aldicarb-(N-methyl-13C,d3, carbamoyl-13C) sulfone

Database IDs

• MDL Number: MFCD17677363
• PubChem SID: 162237598
• PubChem CID: 71310944

CALCULATED PROPERTIES

• Acid pKa: 13.61339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4810101
• LogD (pH = 7.4): -0.48100394
• Log P: -0.4810036
• Molar Refractivity: 51.197 cm^3
• Polarizability: 20.584005 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 24-26/28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300 +H310 + H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 227.19 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C5D3H11N2O4S

DETAILS

Sigma Aldrich - 733873

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.