[2-methyl-2-(methylsulfanyl)propylidene]amino N-(13C)methyl(13C)carbamate

• ChemBase ID: 143364
• Molecular Formular: C7H14N2O2S
• Molecular Mass: 192.24856968
• Monoisotopic Mass: 192.08430837
• SMILES: CC(C)(/C=N/O[13C](=O)N[13CH3])SC
• Canonical SMILES: [13CH3]N[13C](=O)O/N=C/C(SC)(C)C
• InChI: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/i3+1,6+1
• InChIKey: QGLZXHRNAYXIBU-NUAFKTQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-2-(methylsulfanyl)propylidene]amino N-(^1^3C)methyl(^1^3C)carbamate
• IUPAC Traditional name: [2-methyl-2-(methylsulfanyl)propylidene]amino N-(^1^3C)methyl(^1^3C)carbamate
• Synonyms: Aldicarb-(N-methyl-13C,d3 carbamoyl-13C)

Database IDs

• MDL Number: MFCD17677362
• PubChem SID: 162237584
• PubChem CID: 71310939

CALCULATED PROPERTIES

• Acid pKa: 14.33155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2755873
• LogD (pH = 7.4): 1.2756453
• Log P: 1.2756461
• Molar Refractivity: 49.9523 cm^3
• Polarizability: 19.350794 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 24-26/28-50/53
• Safety Statements: 22-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 + H330-H311-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 195.19 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C5D3H11N2O2S

DETAILS

Sigma Aldrich - 733865

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.