Basic information
- CAS
36774-74-0- Standard SMILES
O=C(O)Cc1ccc2sc(-c3ccccc3)nc2c1- InChIKey
CGJFGPQHBSLGOO-UHFFFAOYSA-N- Molecular formula
- C15H11NO2S
- Average molar mass
- 269.3 g/mol
- Monoisotopic mass
- 269.05104977
Overview
structure
Names & identifiers
- Preferred name
- 2-Phenyl-5-benzothiazoleacetic acid
- IUPAC
- 2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid
- English name
- K-308
- Molecular formula
- C15H11NO2S
- Molecular weight
- 269.32
Names & synonyms
2-Phenyl-5-benzothiazoleacetic acidK 30836774-74-0K-3085-BENZOTHIAZOLEACETIC ACID, 2-PHENYL-Z5749FL8OKDTXSID60190234PHENYL-5-BENZOTHIAZOLE ACETIC ACID, 2-RefChem:150715DTXCID701127252-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid2-(2-phenylbenzothiazol-5-yl)acetic acid
Show more names
2-(2-phenylbenzo[d]thiazol-5-yl)acetic acid
Enamine_0016442-Phenyl-5-benzothiazole acetic acidBRN 08011292-Phenyl-5-benzothiazolylessigsaeure [German]2-Phenyl-5-benzothiazolylessigsaeureUNII-Z5749FL8OKOprea1_190685MLS000401538
Database identifiers
- CAS
36774-74-0- PubChem CID
- 37534
- DTXSID
DTXSID60190234- ChEMBL
CHEMBL1576823- UNII
- Z5749FL8OK
- Nikkaji
- J54.538D
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Boiling point
- 485.5 · 485.5±37.0 °C(Predicted)
- Density
- 1.2517 · 1.2517 (rough estimate)
- refractive index
- 1.75 · 1.7500 (estimate)
- pka
- 3.93 · 3.93±0.30(Predicted)
- FDA UNII
- 5749 FL8OK · Z5749FL8OK
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 1365 mg/kg JMCMAR 16,930,73
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
- Toxicity
- LD50 orl-mus: 1365 mg/kg JMCMAR 16,930,73
Chemistry & industry
Applications
UsesK 308 is a non-steroid antiinflammatory agent[1].
Suppliers1 total
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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