(R)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
Basic information
- CAS
21752-33-0- Standard SMILES
C[C@@H](NC(=O)CCC(=O)O)c1ccccc1- InChIKey
WUEKFTPKHWMMIP-SECBINFHSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- (R)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
- IUPAC
- 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid
- English name
- (R)-(+)-N-(1-Phenylethyl)succinamic acid
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.25
Names & synonyms
21752-33-04-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acidEINECS 244-567-4(R)-4-Oxo-4-((1-phenylethyl)amino)butyric acid(R)-4-oxo-4-[(1-phenylethyl)amino]butyric acid4-Oxo-4-(((1R)-1-phenylethyl)amino)butanoic acidButanoic acid, 4-oxo-4-(((1R)-1-phenylethyl)amino)-Butanoic acid, 4-oxo-4-[[(1R)-1-phenylethyl]amino]-RefChem:407333244-567-4(R)-(+)-N-(1-Phenylethyl)succinamic acid(R)-4-Oxo-4-((1-phenylethyl)amino)butanoic acid
Show more names
R(+)-N-(1-PHENYLETHYL)SUCCINAMIDIC ACIDN-[(R)-α-Methylbenzyl]succinamidic acid(+)-N-[(R)-α-Methylbenzyl]succinamidic acid(r)-(+)-n-(α-methylbenzyl)succinamidic acid(R)-(+)-N-(1-Phenylethyl)succinamic acid 98%(+)-N-(1-PHENYLETHYL)SUCCINIC ACID MONOAMIDER(+)-N-(ALPHA-METHYLBENZYL)SUCCINAMIDIC ACID
MFCD000774323-{[(1R)-1-phenylethyl]carbamoyl}propanoic acid(R)-4-oxo-4-(1-phenylethylamino)butanoic acid(R)-N-(1-Phenylethyl)succinamic acid3-[N-((1R)-1-phenylethyl)carbamoyl]propanoic acidSCHEMBL3069332DTXSID10944360WUEKFTPKHWMMIP-SECBINFHSA-N
Database identifiers
- CAS
21752-33-0- PubChem CID
- 89035
- DTXSID
DTXSID10944360- EC Number
- 244-567-4
- Nikkaji
- J84.037H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 100 · 100-104 °C (lit.)
- Boiling point
- 470 · 470.0±38.0 °C(Predicted)
- Density
- 1.167 · 1.167±0.06 g/cm3(Predicted)
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 4.72 · 4.72±0.10(Predicted)
- form
- solid
- Appearance
- White to light yellow Solid
- optical activity
- 24 · [α]24/D +111°, c = 2 in ethanol
- BRN
- 3205512 · 3205512
- InChI
- 1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1
- InChIKey
- WUEKFTPKHWMMIP-SECBINFHSA-N
- SMILES
- C[C@@H](NC(=O)CCC(O)=O)c1ccccc1
- UNSPSC Code
- 12352002 · 12352002
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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)
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
Regulatory Information(R)-4-Oxo-4-((1-phenylethyl)amino)butyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesAcid for the resolution of amines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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