L-Alanine, N-((S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-, 1-methylethyl ester
Basic information
- CAS
1334513-02-8- Standard SMILES
CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F- InChIKey
MIILDBHEJQLACD-ZJPIPACBSA-N- Molecular formula
- C18H17F5NO5P
- Average molar mass
- 453.3 g/mol
- Monoisotopic mass
- 453.07645045
Overview
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Names & identifiers
- Preferred name
- L-Alanine, N-((S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-, 1-methylethyl ester
- IUPAC
- propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
- English name
- N-[(S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-Methylethyl ester
- Molecular formula
- C18H17F5NO5P
- Molecular weight
- 453.3
Names & synonyms
L-Alanine, N-[(S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-, 1-methylethyl esterL-Alanine, N-((S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-, 1-methylethyl esterRefChem:7947981334513-02-8(S)-isopropyl 2-(((S)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoateMFCD22665799Sofosbuvir Impurity Tisopropyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninatepropan-2-yl (2S)-2-{[(S)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoateN-[(S)-(2,3,4,5,6-Pentafluorophenoxy)Phenoxyphosphinyl]-L-Alanine 1-Methylethyl EsterC18H17F5NO5PIsopropyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxy-phosphoryl]amino]propanoate
Show more names
Sofosbuvir InterMediatesIsopropyl N-[(pentafluorophenoxy)(phenoxy)phosphoryl]-L-alaninateIsopropyl N-[(S)-(pentafluorophenoxy)(phenoxy)phosphoryl]-L-alaninateSF-1.2ATP-FTP-phophSofosbuvir imp-75Sofosbuvir-003-SS
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 608
Physicochemical properties
- Melting point
- 133 · 133-135°C
- Boiling point
- 442.6 · 442.6±55.0 °C(Predicted)
- Density
- 1.405 · 1.405
- vapor pressure
- 0 Pa · 0Pa at 25℃
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- -3.81 · -3.81±0.70(Predicted)
- form
- Solid
- color
- White
- InChI
- InChI=1/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30/s3
- InChIKey
- MIILDBHEJQLACD-YPKMSJFYNA-N
- SMILES
- C(OC(C)C)(=O)[C@H](C)NP(OC1=C(F)C(F)=C(F)C(F)=C1F)(OC1=CC=CC=C1)=O |&1:6,r|
- LogP
- 4.1 at · 4.1 at 30℃ and pH7.37
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
- hs_code
- 2931599090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
UsesN-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-Methylethyl Ester is a reactant in the synthesis of phosphoramidate imidazo[2,1-f][1,2,4]triazine-4-amine adenosine prodrugs that can increase anti-HCV activity.
Upstream & downstream products
Upstream raw materials
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