2-(Acetoacetamido)benzothiazole
Basic information
- CAS
4692-94-8- Standard SMILES
CC(=O)CC(=O)Nc1nc2ccccc2s1- InChIKey
KRVAVIMTIIEASB-UHFFFAOYSA-N- Molecular formula
- C11H10N2O2S
- Average molar mass
- 234.28 g/mol
- Monoisotopic mass
- 234.04629874
Names & identifiers
- Preferred name
- 2-(Acetoacetamido)benzothiazole
- IUPAC
- N-(1,3-benzothiazol-2-yl)-3-oxobutanamide
- English name
- N-(2-Benzothiazolyl)-acetoacetamide
- Molecular formula
- C11H10N2O2S
- Molecular weight
- 234.27
Names & synonyms
4692-94-8N-(2-Benzothiazolyl)-acetoacetamideACETOACETAMIDE, N-(2-BENZOTHIAZOLYL)-2-(Acetoacetamido)benzothiazoleButanamide, N-2-benzothiazolyl-3-oxo-6LYP4R9QY6NSC 86136BRN 0202998NSC-86136DTXSID701969844-27-00-04845 (Beilstein Handbook Reference)N-2-BENZOTHIAZOLYL-3-OXOBUTANAMIDE
Show more names
N-(2-Benzothiazolyl)acetylacetamide
ACETOACETAMIDE, N-2-BENZOTHIAZOLYL-RefChem:459414DTXCID10119475Butanamide, N-2-benzothiazolyl-3-oxo-(9CI)654-554-9N-(Benzo[d]thiazol-2-yl)-3-oxobutanamideN-(1,3-benzothiazol-2-yl)-3-oxobutanamideN-(2-Benzothiazolyl)acetoacetamide
Database identifiers
- CAS
4692-94-8- PubChem CID
- 20820
- DTXSID
DTXSID70196984- UNII
- 6LYP4R9QY6
- EC Number
- 654-554-9
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 87.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 219 °C · 219 °C
- Density
- 1.3042 · 1.3042 (rough estimate)
- refractive index
- 1.565 · 1.5650 (estimate)
- pka
- 9.15 · 9.15±0.70(Predicted)
- FDA UNII
- 6 LYP4R9QY6 · 6LYP4R9QY6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- Toxicity
- 50 ivn-mus: · LD50 ivn-mus: 56 mg/kg CSLNX* NX#02307
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]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Toxicity
- LD50 ivn-mus: 56 mg/kg CSLNX* NX#02307
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…