2-(2-Carboxyethyl)thio-4,6-dimethylpyrimidine
Basic information
- CAS
247225-29-2- Standard SMILES
Cc1cc(C)nc(SCCC(=O)O)n1- InChIKey
MULFLAMWNBZYLU-UHFFFAOYSA-N- Molecular formula
- C9H12N2O2S
- Average molar mass
- 212.27 g/mol
- Monoisotopic mass
- 212.0619488
Names & identifiers
- Preferred name
- 2-(2-Carboxyethyl)thio-4,6-dimethylpyrimidine
- IUPAC
- 3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
- English name
- 2-(2-Carboxyethyl)thio-4,6-dimethylpyrimidine
- Molecular formula
- C9H12N2O2S
- Molecular weight
- 212.27
Names & synonyms
247225-29-22-(2-Carboxyethyl)thio-4,6-dimethylpyrimidine3-((4,6-Dimethylpyrimidin-2-yl)thio)propanoic acid3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propanoic acid3-(4,6-Dimethylpyrimidin-2-ylthio)propanoic acidPropanoic acid, 3-[(4,6-dimethyl-2-pyrimidinyl)thio]-8308ADMFCD00457968ChemDiv2_0035183-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-propionic acidDTXSID00350173
Show more names
TIMTEC-BB SBB0074433-[(4,6-DIMETHYLPYRIMIDIN-2-YL)THIO]PROPANOIC ACID
HMS1378P20SBB007443STK228999AKOS000291543CCG-105023SB59496AS-69486ST053439
Database identifiers
- CAS
247225-29-2- PubChem CID
- 675080
- DTXSID
DTXSID00350173
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Boiling point
- 400.4 · 400.4±33.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 4.24 · 4.24±0.10(Predicted)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36-34
- Safety Statements
- 26 · 26-45-36/37/39
- HazardClass
- IRRITANT
- HS Code
- 29335990 · 29335990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 29335990
- risk_code
- 36-34
- hazard_code
- Xi
- safety_code
- 26-45-36/37/39
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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