tert-butyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formate

• ChemBase ID: 147319
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: Cc1cc(nc(n1)SC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C11H16N2O2S/c1-7-6-8(2)13-9(12-7)16-10(14)15-11(3,4)5/h6H,1-5H3
• InChIKey: POTDIELOEHTPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formate
• IUPAC Traditional name: tert-butyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formate
• Synonyms: Boc-S; O-tert-Butyl-S-(4,6-dimethyl-2-pyrimidinyl) thiocarbonate; S-Boc-2-mercapto-4,6-dimethylpyrimidine; S-(tert-Butoxycarbonyl)-2-mercapto-4,6-dimethylpyrimidine; O-叔丁基-S-(4,6-二甲基-2-嘧啶)硫代碳酸酯; S-Boc-2-巯基-4,6-二甲基嘧啶

Database IDs

• CAS Number: 41840-28-2
• EC Number: 255-562-1
• MDL Number: MFCD00006080
• Beilstein Number: 396984
• PubChem SID: 24888484; 162241509
• PubChem CID: 148428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.746253
• LogD (pH = 7.4): 2.7463272
• Log P: 2.746328
• Molar Refractivity: 64.8562 cm^3
• Polarizability: 25.15499 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.); 48-51°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O2S

DETAILS

Sigma Aldrich - 859575

Packaging
25 g in glass bottle

REFERENCES

• Reagent for protection of amino acids as their Boc derivatives in high yield under mild conditions: Bull. Chem. Soc. Jpn., 46, 1269 (1973). See Appendix 6.