(3-methanesulfonylbutan-2-ylidene)amino N-methylcarbamate

• ChemBase ID: 158225
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: CC(/C(=N/OC(=O)NC)/C)S(=O)(=O)C
• Canonical SMILES: CNC(=O)O/N=C(/C(S(=O)(=O)C)C)\C
• InChI: InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)
• InChIKey: CTJBHIROCMPUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylbutan-2-ylidene)amino N-methylcarbamate
• IUPAC Traditional name: plant pin
• Synonyms: Butoxycarboxim; 丁酮砜威

Database IDs

• CAS Number: 34681-23-7
• EC Number: 252-140-9
• MDL Number: MFCD00055365
• PubChem SID: 162252361
• PubChem CID: 9571009

CALCULATED PROPERTIES

• Acid pKa: 13.608121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42553097
• LogD (pH = 7.4): -0.42552802
• Log P: -0.42552772
• Molar Refractivity: 50.9602 cm^3
• Polarizability: 20.584005 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EL9210000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H14N2O4S

DETAILS

Sigma Aldrich - 36122

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH