Basic information
- CAS
2901-78-2- Standard SMILES
COc1cc(CC(NC(=O)c2ccccc2)C(=O)O)ccc1O- InChIKey
ODTCNJWUFHCFJB-UHFFFAOYSA-N- Molecular formula
- C17H17NO5
- Average molar mass
- 315.32 g/mol
- Monoisotopic mass
- 315.11067264
Names & identifiers
- Preferred name
- 2-Benzoylamino-3-(4-hydroxy-3-methoxy-phenyl)-propionic acid
- IUPAC
- 2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
- English name
- N-BENZOYL-4-HYDROXY-3-METHOXY-PHENYLALANINE
- Molecular formula
- C17H17NO5
- Molecular weight
- 315.32
Names & synonyms
2-BENZOYLAMINO-3-(4-HYDROXY-3-METHOXY-PHENYL)-PROPIONIC ACIDRefChem:46559962358-31-0684-608-7N-Benzoyl-4-hydroxy-3-methoxy-phenylalanine2901-78-2N-Benzoyl-3-methoxytyrosine2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acidSCHEMBL7824676DTXSID70398820ODTCNJWUFHCFJB-UHFFFAOYSA-NAKOS015961812
Show more names
Levodopa Impurity 9Tyrosine, N-benzoyl-3-methoxy-
AC-15009
Database identifiers
- CAS
2901-78-2、62358-31-0- PubChem CID
- 4055155
- DTXSID
DTXSID70398820- EC Number
- 684-608-7
- Nikkaji
- J30.772F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 157 °C · 157 °C
- Boiling point
- 611.4 · 611.4±55.0 °C(Predicted)
- Density
- 1.308 · 1.308±0.06 g/cm3(Predicted)
- pka
- 3.05 · 3.05±0.10(Predicted)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Chemistry & industry
Applications
UsesN-Benzoyl-3-methoxytyrosine is an intermediate used in the synthesis of rac 3-O-Methyl DOPA (M303805), which is an impurity of Levodopa (D533751). A useful marker that can be used to screen for the absense of Aromatic L-amino acid decarboxylase (AADC).
Suppliers1 total
SIGMAALDRICH—
Related reactions
1 records
Compound notes
Loading…