N-(Phenylmethyl)aspartic acid
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Basic information
- CAS
5555-22-6- Standard SMILES
O=C(O)CC(NCc1ccccc1)C(=O)O- InChIKey
RKSKSWSMXZYPFW-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- N-(Phenylmethyl)aspartic acid
- IUPAC
- 2-(benzylamino)butanedioic acid
- English name
- N-BENZYL ASPARTIC ACID
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
5555-22-6N-Benzyl-DL-aspartic acidASPARTIC ACID, N-BENZYL-, DL-2BV23TSD8JNSC-60241N-(Phenylmethyl)aspartic acidDTXSID601307665RefChem:1091451DTXCID001737597226-917-8N-benzylaspartic acid2-(benzylamino)butanedioic acid
Show more names
dl-asparticaciN-Benzyl-DL-asparatic acid2-(Benzylamino)succinic acidN-(Phenylmethyl)-DL-aspartic acid(±)-N-(Phenylmethyl)aspartic acid(2S)-2-(phenylmethylamino)butanedioic acid
N-benzyl aspartic acidBenzylaspartic acidaspartic acid, N-(phenylmethyl)-MFCD00020501iem-17702-[benzylamino]butanedioic acidDL-N-Benzylaspartic acid6367-42-6
Database identifiers
- CAS
5555-22-6、91199-26-7- PubChem CID
- 21714
- DTXSID
DTXSID601307665- UNII
- 2BV23TSD8J
- EC Number
- 226-917-8、635-612-2
Properties
Computed structural propertiesFilling in
- XLogP
- -1.9
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 194 · 194-197 °C (decomp)
- Boiling point
- 376.7 · 376.7±37.0 °C(Predicted)
- Density
- 1.311 · 1.311±0.06 g/cm3(Predicted)
- pka
- 2.13 · 2.13±0.23(Predicted)
- FDA UNII
- 2 BV23TSD8J · 2BV23TSD8J
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
This chemical does not meet GHS hazard criteria for 100% (38 of 38) of all reports.
Not Classified
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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