2-(Dimethylamino)-3-phenylpropanoic acid
Basic information
- CAS
17469-89-5- Standard SMILES
CN(C)C(Cc1ccccc1)C(=O)O- InChIKey
HOGIQTACRLIOHC-UHFFFAOYSA-N- Molecular formula
- C11H15NO2
- Average molar mass
- 193.24 g/mol
- Monoisotopic mass
- 193.11027872
Names & identifiers
- Preferred name
- 2-(Dimethylamino)-3-phenylpropanoic acid
- IUPAC
- 2-(dimethylamino)-3-phenylpropanoic acid
- English name
- N,N-Dimethyl-L-phenylalanine
- Molecular formula
- C11H15NO2
- Molecular weight
- 193.24
Names & synonyms
2-(dimethylamino)-3-phenylpropanoic acid24268-81-3RefChem:460782820-785-0Alanine, N,N-dimethyl-3-phenyl-, L-N-DimethylphenylalaninSCHEMBL121727CHEMBL336528DTXSID50938546ZAA26881ZGA22278MFCD03548198
Show more names
N、N-Me-LPheN,N-DIME-PHE-OHN,N-DIMETHYL-L-PHE-OHN,N-DimethylphenylalanineBrassicasterol Impurity 30N,N-DIMETHYL-L-PHENYLALANINEPhenylalanine, N,N-dimethyl-L-Phenylalanine, N,N-dimethyl-N,N-DiMethyl-L-phenylalanine 99%
AKOS008104922EBC-6182752-(dimethylamino)-3-phenylpropanoicacidKS-104102-(dimethylamino)-3-phenyl-propanoic acidST51016037EN300-60638F355868
Database identifiers
- CAS
17469-89-5、24268-81-3- PubChem CID
- 140236
- DTXSID
DTXSID50938546- ChEMBL
CHEMBL336528- EC Number
- 820-785-0
- Nikkaji
- J2.896.870A
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 225 · 225-227 °C(lit.)
- Boiling point
- 308.1 · 308.1±35.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.24 · 2.24±0.11(Predicted)
- form
- Powder
- color
- White to off-white
- optical activity
- 20 · [α]20/D +77°, c = 1.3 in H2O
- BRN
- 2966581 · 2966581
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m0/s1
- InChIKey
- HOGIQTACRLIOHC-JTQLQIEISA-N
- SMILES
- C(O)(=O)[C@H](CC1=CC=CC=C1)N(C)C
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesN,N-Dimethyl-L-phenylalanine is commonly used to prepare Cu(II)-L-amino acid complex, which is a chiral mobile phase additive for the resolution of enantiomers. It can also be used in the total synthesis of ()-paliurine E and almazole D.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…