2-(Methylthio)-4-phenylpyrimidine-5-carboxylic acid
Basic information
- CAS
149771-15-3- Standard SMILES
CSc1ncc(C(=O)O)c(-c2ccccc2)n1- InChIKey
QBVCXBXAXVWKKZ-UHFFFAOYSA-N- Molecular formula
- C12H10N2O2S
- Average molar mass
- 246.29 g/mol
Names & identifiers
- Preferred name
- 2-(Methylthio)-4-phenylpyrimidine-5-carboxylic acid
- IUPAC
- 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylic acid
- English name
- 2-(Methylthio)-4-phenylpyrimidine-5-carboxylic acid
- Molecular formula
- C12H10N2O2S
- Molecular weight
- 246.29
Names & synonyms
2-(Methylthio)-4-phenylpyrimidine-5-carboxylic acid149771-15-3MFCD148971962-methylsulfanyl-4-phenylpyrimidine-5-carboxylic acid2-(Methylthio)-4-phenylpyrimidine-5-carboxylicacidChemDiv3_016284SCHEMBL60165412-(methylsulfanyl)-4-phenylpyrimidine-5-carboxylic acidHMS1519E04AKOS001919794AS-8624SB60268
Show more names
5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-phenyl-
CS-0334035SR-01000158928SR-01000158928-12-methylsulfanyl-4-phenyl-pyrimidine-5-carboxylic acid
Database identifiers
- CAS
149771-15-3- Nikkaji
- J528.925D
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 442.5 · 442.5±25.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 2.08 · 2.08±0.10(Predicted)
- HS Code
- 2933599590 · 2933599590
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
- 2933599590
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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