Naphtholas-ephosphate
Basic information
- CAS
18228-17-6- Standard SMILES
O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O- InChIKey
RQAQWBFHPMSXKR-UHFFFAOYSA-N- Molecular formula
- C17H13ClNO5P
- Average molar mass
- 377.7 g/mol
- Monoisotopic mass
- 377.0219872
Overview
structure in first source
Names & identifiers
- Preferred name
- Naphtholas-ephosphate
- IUPAC
- [3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate
- English name
- Naphthol as-e phosphate
- Molecular formula
- C17H13ClNO5P
- Molecular weight
- 377.72
Names & synonyms
18228-17-6Naphthol AS-E phosphateNaphtholas-ephosphateKG-501N-(4-Chlorophenyl)-3-(phosphonooxy)naphthalene-2-carboxamideH6R6B93QFCEINECS 242-106-1NSC-746568DTXSID10171275NSC 7465683-hydroxy-2-(hydroxymethyl)-2-methyl-1-phenyl-1-propanone({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
Show more names
KG-501 (2-naphthol-AS-E-phosphate)NASEPKD-501KG-501, 10 mM in DMSO2-naphthol-AS-E-phosphateKG-501(NaphtholAS-Ephosphate)NAPHTHOL AS-E PHOSPHATE NAPHTHOL FREE
KG501 cpdKG 501((3-((4-chlorophenyl)carbamoyl)naphthalen-2-yl)oxy)phosphonic acidRefChem:832041DTXCID0093766242-106-13-((4-Chlorophenyl)carbamoyl)naphthalen-2-yl dihydrogen phosphateMFCD00042718
Database identifiers
- CAS
18228-17-6- PubChem CID
- 87517
- DTXSID
DTXSID10171275- ChEMBL
CHEMBL1234585- UNII
- H6R6B93QFC
- EC Number
- 242-106-1
- Nikkaji
- J266.064D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 519
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.567 · 1.567±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- DMSO: soluble
- form
- A crystalline solid
- pka
- 1.04 · 1.04±0.30(Predicted)
- color
- White to light yellow
- BRN
- 6664478 · 6664478
- Major Application
- histology
- InChI
- 1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
- InChIKey
- RQAQWBFHPMSXKR-UHFFFAOYSA-N
- SMILES
- OP(O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3
- FDA UNII
- 6 R6B93QFC · H6R6B93QFC
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
- F
- 8-10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesNaphthol AS-E phosphate has been used as a cAMP-response element-binding protein (CREB) inhibitor to dissolve in dimethyl sulfoxide (DMSO) as a stock solution in the study to test the hypothesis th at oncostatin M (OSM) may confer neuronal resistance against 3-nitropropionic acid (3-NP).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…