4,5-Dihydro-2-(2-hydroxyphenyl)-4-thiazolecarboxylic acid
Basic information
- CAS
49608-51-7- Standard SMILES
O=C(O)C1CSC(c2ccccc2O)=N1- InChIKey
CECDPVOEINSAQG-UHFFFAOYSA-N- Molecular formula
- C10H9NO3S
- Average molar mass
- 223.25 g/mol
- Monoisotopic mass
- 223.03031432
Overview
2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid is a monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position. It is a monocarboxylic acid and an imidothioate.
Names & identifiers
- Preferred name
- 4,5-Dihydro-2-(2-hydroxyphenyl)-4-thiazolecarboxylic acid
- IUPAC
- 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
- English name
- 2'-(2-Hydroxyphenyl)-2'-thiazoline-4'-carboxylic acid
- Molecular formula
- C10H9NO3S
- Molecular weight
- 223.25
Names & synonyms
49608-51-7Dihydroaeruginoic acidHTCA2'-(2-Hydroxyphenyl)-2'-thiazoline-4'-carboxylic acidDTXSID2011979214,5-dihydro-2-(2-hydroxyphenyl)-4-thiazolecarboxylic acidRefChem:453973DTXCID7016291372-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid4-Thiazolecarboxylic acid, 4,5-dihydro-2-(2-hydroxyphenyl)-ChemDiv2_003477
Show more names
65-1404,5-Dihydro-2-(2-hydroxyphenyl)thiazole-4-carboxylic acid
MFCD011914102-?(2-?Hydroxyphenyl)?-?4,?5-?dihydro-?1,?3-?thiazole-?4-?carboxylic Acid115921-06-7NSC 128295CHEMBL8770orb2299221SCHEMBL1534272CHEBI:104585
Database identifiers
- CAS
49608-51-7- PubChem CID
- 98430
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Boiling point
- 466.3 · 466.3±55.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- DMSO: Ethanol; Methanol
- form
- Oil
- pka
- 1.25 · 1.25±0.40(Predicted)
- color
- Light Yellow
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
Uses2-(2-Hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic Acid is an intermediate in synthesizing Pyochelin I and Pyochelin II (P840365). They are two major siderophores produced and secreted by Pseudomonas aeruginosa PAO1 to assimilate iron. It also has triphenyltin (T809350) decomposition capacity.
Additional notes
DefinitionChEBI: A monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position.
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