3-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylbenzoic acid
Basic information
- CAS
363600-92-4- Standard SMILES
COc1cccc(C=Nc2cccc(C(=O)O)c2C)c1O- InChIKey
WTGMGRFVBFDHGQ-UHFFFAOYSA-N- Molecular formula
- C16H15NO4
- Average molar mass
- 285.29 g/mol
- Monoisotopic mass
- 285.10010796
Names & identifiers
- Preferred name
- 3-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylbenzoic acid
- IUPAC
- 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylbenzoic acid
- English name
- TLR2-IN-C29
- Molecular formula
- C16H15NO4
- Molecular weight
- 285.3
Names & synonyms
363600-92-43-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylbenzoic acidDTXSID8013481063-[(2-Hydroxy-3-methoxybenzylidene)amino]-2-methylbenzoic acidRefChem:1066279DTXCID701776863TLR2-IN-C29C29MFCD01248566CHEMBL42271863-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylbenzoic acid(E)-3-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylbenzoic acid
Show more names
R2-IN-C29C 29C-29C29, 10 mM in DMSOTLR2-IN-C29 (C29 )3-((2-hydroxy-3-methoxyisobenzyl)amino)-2-methylbenzenemacetic acidBenzoic acid, 3-[[(2-hydroxy-3-methoxyphenyl)methylene]amino]-2-methyl-C29,TLR2,Inhibitor,hTLR2/1,inhibit,C-29,Toll-like,Toll-like Receptor (TLR),hTLR2/6,C 29
3-[[(2-hydroxy-3-methoxyphenyl)methylene]amino]-2-methyl-benzoic acid3-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}-2-methylbenzoic acidChemDiv3_0126453-[(E)-[(2-HYDROXY-3-METHOXYPHENYL)METHYLIDENE]AMINO]-2-METHYLBENZOIC ACIDorb1223137orb1304140SCHEMBL13187231SCHEMBL28982449
Database identifiers
- CAS
363600-92-4- PubChem CID
- 3579893
- DTXSID
DTXSID801348106- ChEMBL
CHEMBL4227186- Nikkaji
- J3.422.675J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 79.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Melting point
- 192 °C · >192°C (dec.)
- Boiling point
- 505.7 · 505.7±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.01 · 4.01±0.10(Predicted)
- color
- Dark Orange
- Stability
- Moisture Sensitive
- InChI
- InChI=1S/C16H15NO4/c1-10-12(16(19)20)6-4-7-13(10)17-9-11-5-3-8-14(21-2)15(11)18/h3-9,18H,1-2H3,(H,19,20)
- InChIKey
- WTGMGRFVBFDHGQ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(N=CC2=CC=CC(OC)=C2O)=C1C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesTLR2-IN-29 is a inhibitor of TLR2/1 and TLR2/6 signaling induced by synthetic and bacterial TLR2 agonists in human HEK-TLR2 and THP-1 cells, but only TLR2/1 signaling in murine macrophages.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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