2-{[3-(2-Octanoylhydrazinyl)-3-oxopropanoyl]amino}benzoic acid
Basic information
- CAS
302788-74-5- Standard SMILES
CCCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O- InChIKey
ZFTCEOKHMSAOOC-UHFFFAOYSA-N- Molecular formula
- C18H25N3O5
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.17942091
Names & identifiers
- Preferred name
- 2-{[3-(2-Octanoylhydrazinyl)-3-oxopropanoyl]amino}benzoic acid
- IUPAC
- 2-[[3-(2-octanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
- English name
- 2-(3-(2-octanoylhydrazinyl)-3-oxopropanamido)benzoic acid
- Molecular formula
- C18H25N3O5
- Molecular weight
- 363.41
Names & synonyms
2-(3-(2-octanoylhydrazinyl)-3-oxopropanamido)benzoic acid2-{[3-(2-octanoylhydrazinyl)-3-oxopropanoyl]amino}benzoic acidMLS000573043SCHEMBL7825008CHEMBL1699242HMS2509E18STK018451AKOS005378362302788-74-5SMR0001849722-{[3-(2-octanoylhydrazino)-3-oxopropanoyl]amino}benzoic acid2-(3-(N'-OCTANOYL-HYDRAZINO)-3-OXO-PROPIONYLAMINO)-BENZOIC ACID
Show more names
Benzoic acid, 2-[[1,3-dioxo-3-[2-(1-oxooctyl)hydrazinyl]propyl]amino]-
Database identifiers
- CAS
302788-74-5- PubChem CID
- 2836151
- ChEMBL
CHEMBL1699242- EC Number
- 148-525-5
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 495
Physicochemical properties
- Boiling point
- 682.2 · 682.2±40.0 °C(Predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.10(Predicted)
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, P270, P301+P317, P330, 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%)
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Related reactions
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Compound notes
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