N-Benzoylaspartic acid
Basic information
- CAS
17966-68-6- Standard SMILES
O=C(O)CC(NC(=O)c1ccccc1)C(=O)O- InChIKey
DJLTZJGULPLVOA-UHFFFAOYSA-N- Molecular formula
- C11H11NO5
- Average molar mass
- 237.21 g/mol
- Monoisotopic mass
- 237.06372245
Overview
N-Benzoylaspartic acid is an aspartic acid derivative.
Names & identifiers
- Preferred name
- N-Benzoylaspartic acid
- IUPAC
- 2-benzamidobutanedioic acid
Names & synonyms
N-Benzoylaspartic acid2-(PHENYLFORMAMIDO)BUTANEDIOIC ACIDRefChem:109155517966-68-62-benzamidobutanedioic acid4915-59-7L-Aspartic acid, N-benzoyl-NSC 28467NSC 227406Benzoyl-DL-aspartic acidL-N-Benzoylaspartic acidN-benzoyl-D,L-aspartic acid
Show more names
Aspartic acid, N-benzoyl-, L-BRN 2507411Maybridge3_005683Aspartic acid, N-benzoyl-Oprea1_370413SCHEMBL697052CHEMBL1207024CHEBI:169334
Database identifiers
- CAS
17966-68-6、4631-12-3、4915-59-7- PubChem CID
- 95664
- ChEMBL
CHEMBL1207024- ChEBI
CHEBI:169334- EC Number
- 688-923-0
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 309
Experimental & physicochemical properties
Melting Point171 - 173 °C
Physical DescriptionSolid
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers
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Related reactions
0 records
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Compound notes
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