(4-(Tetradecanoylamino)benzyl)phosphonic acid
Basic information
- CAS
1096770-84-1- Standard SMILES
CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1- InChIKey
OUXAHVRWFHOKHY-UHFFFAOYSA-N- Molecular formula
- C21H36NO4P
- Average molar mass
- 397.5 g/mol
- Monoisotopic mass
- 397.23819563
Overview
P-[[4-[(1-oxotetradecyl)amino]phenyl]methyl]-phosphonic acid is an anilide.
Names & identifiers
- Preferred name
- (4-(Tetradecanoylamino)benzyl)phosphonic acid
- IUPAC
- [4-(tetradecanoylamino)phenyl]methylphosphonic acid
- English name
- S32826
- Molecular formula
- C21H36NO4P
- Molecular weight
- 397.49
Names & synonyms
S32826(4-(tetradecanoylamino)benzyl)phosphonic acid[4-(tetradecanoylamino)benzyl]phosphonic acidS-32826RefChem:9060951096770-84-14-Tetradecanamidobenzylphosphonic acid[4-(tetradecanoylamino)phenyl]methylphosphonic acidCHEMBL1632623(4-Tetradecanamidobenzyl)phosphonic acidP-((4-((1-Oxotetradecyl)amino)phenyl)methyl)-phosphonic acidP-[[4-[(1-oxotetradecyl)amino]phenyl]methyl]-phosphonic acid
Show more names
OUXAHVRWFHOKHY-UHFFFAOYSA-NS32826 disodium salt hydratePhosphonic acid, P-[[4-[(1-oxotetradecyl)amino]phenyl]methyl]-[4-(Tetradecanoylamino)benzyl]phosphonic acid disodium salt hydrate
C21H36NO4P[(4-tetradecanamidophenyl)methyl]phosphonic acidorb1691969SCHEMBL1554046DTXSID00657694CHEBI:183946WTB77084BDBM50332927
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 15
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Density
- 1.116 · 1.116±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 2 O: · H2O: ≥10mg/mL
- form
- powder
- pka
- 2.24 · 2.24±0.10(Predicted)
- color
- white
- Water Solubility
- 2 O: · H2O: ≥10mg/mL
- InChI
- 1S/C21H36NO4P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26;;/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26);;/q;2*+1/p-2
- InChIKey
- DGRFALMFDGBLCP-UHFFFAOYSA-L
- SMILES
- [Na+].[Na+].CCCCCCCCCCCCCC(=O)Nc1ccc(CP([O-])([O-])=O)cc1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 25 · NA.25
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesS32826, a potent inhibitor of autotaxin (ATX), may be used to identify and characterize the lyso-phospholipase D (lysoPLD, ATX) involved in bioactive lyso-phosphatidic acid (LPA) formation. S32826 may be used to help determine the role of ATX in malignant cell processes such as tumorigenesis, invasion, and metastases; cardia bifida and atherosclerosis.
Additional notes
DefinitionChEBI: P-[[4-[(1-oxotetradecyl)amino]phenyl]methyl]-phosphonic acid is an anilide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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