Basic information
- CAS
3604-79-3- Standard SMILES
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O- InChIKey
FBTSQILOGYXGMD-LURJTMIESA-N- Molecular formula
- C9H10N2O5
- Average molar mass
- 226.19 g/mol
- Monoisotopic mass
- 226.05897142
Overview
3-nitro-L-tyrosine is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine. It is a tautomer of a 3-nitro-L-tyrosine zwitterion.
Names & identifiers
- Preferred name
- 3-Nitro-L-tyrosine
- IUPAC
- (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
- English name
- (2S)-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acid
- Molecular formula
- C9H10N2O5
- Molecular weight
- 226.19
Names & synonyms
3-Nitro-L-tyrosine621-44-3H-Tyr(3-NO2)-OHL-3-NitrotyrosineL-Tyrosine, 3-nitro-Meta-Nitro-TyrosineTyrosine, 3-nitro-, L-Nitrotyrosine(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acidH-3-Nitro-Tyr-OHMFCD00007123(S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
Show more names
Tyrosine, 3-nitro-3-MononitrotyrosineDL-Tyrosine, 3-nitro-2-AMino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
3-Nitro-Tyrosine7COY1HA6HKCHEBI:44454DTXSID80863216(2S)-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acidM03246CCRIS 3566EINECS 210-688-6
Database identifiers
- CAS
3604-79-3、621-44-3- PubChem CID
- 65124
- DTXSID
DTXSID80863216- ChEMBL
CHEMBL1234745- ChEBI
CHEBI:44454
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 278
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section147.7 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Physicochemical properties
- Boiling point
- 431.6 · 431.6±45.0 °C(Predicted)
- Density
- 1.531 · 1.531±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.17 · 2.17±0.20(Predicted)
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 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Chemistry & industry
Pharmacology
Tissue LocationsBrain
Cellular LocationsCytoplasm
Suppliers11 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南京德尔诺医药科技有限公司02585057128;025-86957866 13952093866 · [email protected]
湖北众禾医药科技有限公司13817642633 · [email protected]
上海黎枫医药科技有限公司021-13681628734 13681628734 · [email protected]
DONBOO AMINO ACID COMPANY13063595538 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
扬州摩笛尔电子材料有限公司13761402923 19975033992 · [email protected]
Related reactions
4 records
Compound notes
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