CAS 41840-28-2 O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate (HCID 148428)

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Basic information

CAS: 41840-28-2
Standard SMILES: Cc1cc(C)nc(SC(=O)OC(C)(C)C)n1
InChIKey: POTDIELOEHTPJN-UHFFFAOYSA-N
Molecular formula: C11H16N2O2S
Average molar mass: 240.32 g/mol
Monoisotopic mass: 240.09324875

Names & identifiers

Preferred name: O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate
IUPAC: tert-butyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate
English name: S-Boc-2-mercapto-4,6-dimethylpyrimidine
Molecular formula: C11H16N2O2S
Molecular weight: 240.32

Names & synonyms

41840-28-2tert-Butyl S-(4,6-dimethylpyrimidin-2-yl) thiocarbonateCarbonothioic acid, O-(1,1-dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) esterDTXSID90194644O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioateRefChem:1093529DTXCID30117135255-562-1s-Boc-2-mercapto-4,6-dimethylpyrimidineO-tert-Butyl S-(4,6-dimethylpyrimidin-2-yl) carbonothioateCCRIS 26002-(tert-Butoxycarbonylthio)-4,6-dimethylpyrimidine

Show more names

BOC-STERT-BUTYL S-(4,6-DIMETHYLPYRIMIDIN-2-YL) THIOLCARBONATEBOC-SDPS-Boc-2-Mercapto-4,6-DimethylpButyldimethylpyrimidinthiolcarbonateS-BOC-4,6-DIMETHYL-2-MERCAPTOPYRIMIDINET-BOC-S-2-MERCAPTO-4,6-DIMETHYLPYRIMIDINES-Boc-4,6-dimethyl-2-mercaptopyrimidine98%

MFCD00006080tert-butyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate2-Boc-thio-4,6-dimethylpyrimidinetert-butyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formateHMS561A012-(t-butoxycarbonylthio)-4,6-dimethylpyrimidine2-(tert-Butoxycarbonylthio)-4,6-dimethylpyrimidine [Boc Agent for Peptides Synthesis]2-(t-butoxycarbonylthio)-4,6-dimethylpyrimi-dine

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 77.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 243

Physicochemical properties

Melting point: 48 · 48-51 °C (lit.)
Boiling point: 358.8 · 358.8±45.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
pka: 0.12 · 0.12±0.50(Predicted)
form: crystals
Appearance: White to light yellow Solid
BRN: 396984 · 396984
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
SMILES: C(SC1=NC(C)=CC(C)=N1)(=O)OC(C)(C)C
CAS DataBase Reference: 41840 · 41840-28-2(CAS DataBase Reference)
FDA UNII: 4 N7M3XG8 · VD4N7M3XG8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29335990
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

UsesReagent for the preparation of Boc-amino acids

UsesS-Boc-2-mercapto-4,6-dimethylpyrimidine can react with propylamine to produce propyl-carbamic acid tert-butyl ester. It is used as a pharmaceutical intermediate.