Propanoic acid, 2-((4-methyl-2-quinolinyl)thio)-
Basic information
- CAS
462068-47-9- Standard SMILES
Cc1cc(SC(C)C(=O)O)nc2ccccc12- InChIKey
PZYFRXRGRLCMPV-UHFFFAOYSA-N- Molecular formula
- C13H13NO2S
- Average molar mass
- 247.31 g/mol
- Monoisotopic mass
- 247.06669983
Names & identifiers
- Preferred name
- Propanoic acid, 2-((4-methyl-2-quinolinyl)thio)-
- IUPAC
- 2-(4-methylquinolin-2-yl)sulfanylpropanoic acid
- English name
- CHEMBRDG-BB 7433129
- Molecular formula
- C13H13NO2S
- Molecular weight
- 247.31
Names & synonyms
462068-47-9Propanoic acid, 2-((4-methyl-2-quinolinyl)thio)-Propanoic acid, 2-[(4-methyl-2-quinolinyl)thio]-RefChem:3746552-[(4-METHYL-2-QUINOLINYL)THIO]PROPANOIC ACID2-((4-Methylquinolin-2-yl)thio)propanoic acidMFCD025942162-(4-methylquinolin-2-yl)sulfanylpropanoic acid2-[(4-Methylquinolin-2-yl)sulfanyl]propanoic acidHMS1487C20ChemDiv3_004992Oprea1_036366
Show more names
CHEMBRDG-BB 74331292-[(4-methyl-2-quinolinyl)thio]propanoic acid(SALTDATA: FREE)
Oprea1_465875MLS000714762CHEMBL1458912DTXSID30387912HMS2684H18HMS5170B16AKOS000660183AKOS022005496
Database identifiers
- CAS
462068-47-9- PubChem CID
- 2939635
- DTXSID
DTXSID30387912- ChEMBL
CHEMBL1458912
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 285
Experimental & physicochemical properties
Solubility>37.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 139 °C · 139 °C
- Boiling point
- 439.9 · 439.9±35.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 2.56 · 2.56±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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