3,5-Difluoro-L-phenylalanine, N-BOC protected

HCID 2779009

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Basic information

CAS: 205445-52-9
Standard SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O
InChIKey: CZBNUDVCRKSYDG-NSHDSACASA-N
Molecular formula: C14H17F2NO4
Average molar mass: 301.29 g/mol
Monoisotopic mass: 301.11256446

Names & identifiers

Preferred name: 3,5-Difluoro-L-phenylalanine, N-BOC protected
IUPAC: (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
English name: Boc-L-3,5-difluorophe
Molecular formula: C14H17F2NO4
Molecular weight: 301.29

Names & synonyms

3,5-DIFLUORO-L-PHENYLALANINE, N-BOC PROTECTEDN-((1,1-Dimethylethoxy)carbonyl)-3,5-difluoro-L-phenylalanineN-[(1,1-Dimethylethoxy)carbonyl]-3,5-difluoro-L-phenylalanineRefChem:486839606-578-6205445-52-9BOC-3,5-DIFLUORO-L-PHENYLALANINEBoc-L-3,5-DifluorophenylalanineBOC-PHE(3,5-DIF)-OHN-BOC-3,5-DIFLUORO-L-PHENYLALANINEBOC-PHE(3,5-F2)-OH(S)-N-Boc-3,5-difluorophenylalanine

Show more names

BOC-PHE(M-F2)-OHBoc-Phe(3,5-F?)-OHBOC-PHE(3,5-F 2)-OHBoc-L-Phe(3,5-DiF)-OHBoc-L-3,5-Difluoro-phe-OH

N-BOC-L-3,5-DIFLUOROPHENYLALANINEMFCD00797555(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidPhenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3,5-difluoro-L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3,5-difluoro-Boc-3,5-difluoro-D-phenylalanine(S)-2-((tert-Butoxycarbonyl)amino)-3-(3,5-difluorophenyl)propanoic acidBOC-L-3,5-DIFLUOROPHE

Database identifiers

CAS: 205445-52-9
PubChem CID: 2779009
DTXSID: DTXSID40942718
EC Number: 606-578-6

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 374

Physicochemical properties

Melting point: 115 ℃ · 115℃
Boiling point: 417.6 · 417.6±45.0 °C(Predicted)
Density: 1.27 · 1.270±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.73 · 3.73±0.10(Predicted)
color: White
optical activity: -18.6 ° · -18.6°(C=1.10g/100ml DMSO)
Major Application: peptide synthesis
InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey: CZBNUDVCRKSYDG-NSHDSACASA-N
SMILES: C(O)(=O)[C@H](CC1=CC(F)=CC(F)=C1)NC(OC(C)(C)C)=O
CAS DataBase Reference: 205445 · 205445-52-9(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261-P271
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2922498590 · 2922498590
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.