Basic information
- CAS
949-99-5- Standard SMILES
[NH3+][C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]- InChIKey
GTVVZTAFGPQSPC-QMMMGPOBSA-N- Molecular formula
- C9H10N2O4
- Average molar mass
- 210.19 g/mol
- Monoisotopic mass
- 210.0640568
Overview
See also: 4-Nitro-3-phenyl-L-alanine (preferred).
Names & identifiers
- Preferred name
- (2S)-2-azaniumyl-3-(4-nitrophenyl)propanoate
- IUPAC
- (2S)-2-azaniumyl-3-(4-nitrophenyl)propanoate
- English name
- 4-Nitro-3-phenyl-L-alanine
- Molecular formula
- C9H10N2O4
- Molecular weight
- 210.19
Names & synonyms
(S)-2-AMINO-3-(4-NITROPHENYL)PROPANOIC ACIDL-4-NITROPHENYLALANINE4-NITRO-L-PHENYLALANINE4-NO2-PheL-4-NITROPHEL-Phe(4-NO2)(P-NO2)PHE-OHL-4-NO2-Phe-OHL-Phe(4-NO2)-OHH-PHE(4-NO2)-OH
Database identifiers
- CAS
949-99-5- PubChem CID
- 6920554
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 236 · 236-239°C (dec.)
- Boiling point
- 414.1 · 414.1±35.0 °C(Predicted)
- Density
- 1.408 · 1.408±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 2.12 · 2.12±0.10(Predicted)
- Appearance
- Off-white to light brown Solid
- InChI
- InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
- InChIKey
- GTVVZTAFGPQSPC-QMMMGPOBSA-N
- SMILES
- C(O)(=O)[C@H](CC1=CC=C([N+]([O-])=O)C=C1)N
- CAS DataBase Reference
- 949 · 949-99-5(CAS DataBase Reference)
- FDA UNII
- 45 BD1566VA · 45BD1566VA
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- rtecs
- AY7400000
- ridadr
- 2811
- hs_code
- 29224999
- risk_code
- 36/37/38-22-34-11
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,C,F
- hazard_note
- Harmful
- safety_code
- 26-36/37/39-22-45-16
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
Chemistry & industry
Applications
Uses4-Nitro-L-phenylalanine is used in the studies on the rational manipulation of protein structures for the expansion of the genetic code with non natural amino acids into protein via in vitro translation.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Hangzhou Go Top Peptide Biotech0571-88211921 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Baoji Guokang Healthchem co.,ltd
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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