((4-Methylpyrimidin-2-yl)thio)acetic acid
Basic information
- CAS
46118-95-0- Standard SMILES
Cc1ccnc(SCC(=O)O)n1- InChIKey
CGMJQRAIQBSTCC-UHFFFAOYSA-N- Molecular formula
- C7H8N2O2S
- Average molar mass
- 184.22 g/mol
- Monoisotopic mass
- 184.03064868
Names & identifiers
- Preferred name
- ((4-Methylpyrimidin-2-yl)thio)acetic acid
- IUPAC
- 2-(4-methylpyrimidin-2-yl)sulfanylacetic acid
- English name
- 2-(Carboxymethylthio)-4-methylpyrimidine
- Molecular formula
- C7H8N2O2S
- Molecular weight
- 184.22
Names & synonyms
((4-Methylpyrimidin-2-yl)thio)acetic acidEINECS 256-253-4DTXSID00196730NSC 164942[(4-methylpyrimidin-2-yl)thio]acetic acidRefChem:390225DTXCID40119221256-253-446118-95-02-(Carboxymethylthio)-4-methylpyrimidine2-((4-methylpyrimidin-2-yl)thio)acetic acid[(4-methylpyrimidin-2-yl)sulfanyl]acetic acid
Show more names
ASISCHEM C36238AKOS BBS-00001859LABOTEST-BB LT002555172-Carboxymethylthio-2-methylpyrimidine2-(Ccarboxymethylthio)-4-methylpyrimidine[(4-METHYLPYRIMIDINE-2-YL)THIO]ACETIC ACID2-(4-methylpyrimidin-2-yl)sulfanylaceticaci
2-(4-methylpyrimidin-2-yl)sulfanylacetic acidMFCD000232442-Carboxymethylthio-4-methylpyrimidine2-[(4-methylpyrimidin-2-yl)sulfanyl]acetic acid2-(Carboxymethylmercapto)-4-methylpyrimidine2-(4-methylpyrimidin-2-yl)sulfanylacetic acid .2-(4-methylpyrimidin-2-ylthio)acetic acidNSC164942
Database identifiers
- CAS
46118-95-0- PubChem CID
- 98782
- DTXSID
DTXSID00196730- ChEMBL
CHEMBL1339207- EC Number
- 256-253-4
- Nikkaji
- J1.200.758B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 187 · 187-192 °C
- Boiling point
- 367.4 · 367.4±25.0 °C(Predicted)
- Density
- 1.3343 · 1.3343 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 3.17 · 3.17±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- BRN
- 150424 · 150424
- CAS DataBase Reference
- 46118 · 46118-95-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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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