Basic information
- CAS
122364-83-4- Standard SMILES
O=C(O)[C@H]1CSC(c2ccc3cc(O)ccc3n2)=N1- InChIKey
YLOLPLXXFZFHFD-LLVKDONJSA-N- Molecular formula
- C13H10N2O3S
- Average molar mass
- 274.3 g/mol
- Monoisotopic mass
- 274.04121336
Overview
green & red light emitting firefly luciferin analog; structure given in first source; D-quinolylluciferin was prepared by condensing D-cysteine with 2-cyano-6-hydroxyquinoline
Names & identifiers
- Preferred name
- 2-(6-Hydroxyquinolyl)-2-thiazole-4-carboxylic acid
- IUPAC
- (4S)-2-(6-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
- English name
- 2-(6-hydroxyquinolyl)-2-thiazole-4-carboxylic acid
- Molecular formula
- C13H10N2O3S
- Molecular weight
- 274.3
Names & synonyms
122364-83-42-(6-Hydroxyquinolyl)-2-thiazole-4-carboxylic acidD-Quinolylluciferin, firefly4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-quinolinyl)-, (S)-RefChem:84527(S)-2-(6-Hydroxyquinolin-2-yl)-4,5-dihydrothiazole-4-carboxylic acidQLH2(4S)-2-(6-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acidCHEMBL3427181SCHEMBL126174624-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-quinolinyl)-, (S)- (9CI)
Database identifiers
- CAS
122364-83-4- PubChem CID
- 129704
- ChEMBL
CHEMBL3427181- Nikkaji
- J2.004.721F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Boiling point
- 594.6 · 594.6±60.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- pka
- 2.74 · 2.74±0.40(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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