Boc-3,4-difluoro-D-phenylalanine
Basic information
- CAS
205445-51-8- Standard SMILES
CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)O- InChIKey
CYAOPVHXASZUDE-LLVKDONJSA-N- Molecular formula
- C14H17F2NO4
- Average molar mass
- 301.29 g/mol
- Monoisotopic mass
- 301.11256446
Names & identifiers
- Preferred name
- Boc-3,4-difluoro-D-phenylalanine
- IUPAC
- (2R)-3-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- English name
- BOC-D-3,4-Difluorophe
- Molecular formula
- C14H17F2NO4
- Molecular weight
- 301.29
Names & synonyms
205445-51-8Boc-3,4-difluoro-D-phenylalanineboc-d-phe(3,4-dif)-ohBOC-d-3,4-DifluorophenylalanineN-(tert-Butoxycarbonyl)-3,4-difluoro-D-phenylalanineBoc-D-Phe(3,4-F2)-OHMFCD00672519boc-d-3,4-difluorophe(2R)-3-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidD-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3,4-difluoro-(R)-2-((tert-butoxycarbonyl)amino)-3-(3,4-difluorophenyl)propanoic acidBoc-D-Phe(3,4-F)-OH
Show more names
4-F2-Phe4-DiF)-OHBoc-D-Phe(3RARECHEM BK PT 0125BOC-D-PHE(M,P-F2)-OH
orb1944959SCHEMBL2573377SCHEMBL29398351DTXSID50371196CYAOPVHXASZUDE-LLVKDONJSA-NN-Boc-3,4-difluoro-D-phenylalanineAKOS015889850AC-9061
Database identifiers
- CAS
205445-51-8- PubChem CID
- 2736194
- DTXSID
DTXSID50371196- EC Number
- 606-577-0
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Melting point
- 98 · 98-110°C
- Boiling point
- 430.4 · 430.4±45.0 °C(Predicted)
- Density
- 1.27 · 1.270±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 3.79 · 3.79±0.10(Predicted)
- form
- Powder
- color
- Off-white to white
- BRN
- 9210842 · 9210842
- CAS DataBase Reference
- 205445 · 205445-51-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Hazard Codes
- Xi
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 2924297099 · 2924297099
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
- wgk
- 3
- hs_code
- 2924297099
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Applications
UsesBoc-D-3,4-Difluorophenylalanine is used in the discovery of pyrrolopyrimidine inhibitors of Akt as antitumor agents.
Related reactions
1 records
Compound notes
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