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

• ChemBase ID: 143363
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 208.24796968
• Monoisotopic Mass: 208.07922299
• SMILES: CC(C)(/C=N/O[13C](=O)N[13CH3])S(=O)C
• Canonical SMILES: [13CH3]N[13C](=O)O/N=C/C(S(=O)C)(C)C
• InChI: InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/i3+1,6+1
• InChIKey: BXPMAGSOWXBZHS-NUAFKTQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17677364
• PubChem SID: 162237583
• PubChem CID: 71310938

CALCULATED PROPERTIES

• Acid pKa: 13.768194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58791715
• LogD (pH = 7.4): -0.58789796
• Log P: -0.58789754
• Molar Refractivity: 51.555 cm^3
• Polarizability: 19.955545 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 28
• Safety Statements: 22-24/25-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 211.19 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C5D3H11N2O3S

DETAILS

Sigma Aldrich - 733881

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.