ol methyl sulfate

• ChemBase ID: 145671
• Molecular Formular: C10H21N2O5S
• Molecular Mass: 281.34914
• Monoisotopic Mass: 281.11711778
• SMILES: CC1=[N+](C(N(C1(C)C)[O])(C)C)C.COS(=O)(=O)[O-]
• Canonical SMILES: CC1=[N+](C)C(N(C1(C)C)[O])(C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C9H18N2O.CH4O4S/c1-7-8(2,3)11(12)9(4,5)10(7)6;1-5-6(2,3)4/h1-6H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: IZWQXWPYBVLTDN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ol methyl sulfate
• IUPAC Traditional name: tyrosine(.) methyl sulfate(1-)
• Synonyms: 2,2,3,4,5,5-Hexamethyl-3-imidazolinium-1-yloxy methyl sulfate, free radical; 2,2,3,4,5,5-六甲基-3-咪唑啉-1-氧基硫酸甲酯，自由基

Database IDs

• CAS Number: 70429-36-6
• MDL Number: MFCD00074923
• PubChem SID: 162239875; 24859935
• PubChem CID: 10978884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.544559
• LogD (pH = 7.4): -2.544559
• Log P: -2.544559
• Molar Refractivity: 59.9492 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H22N2O5S

DETAILS

Sigma Aldrich - 331139

Packaging
1 g in glass bottle