N-(4-chloro-2-methylphenyl)-3-(phosphonooxy)naphthalene-2-carboxamide
Basic information
- CAS
2616-72-0- Standard SMILES
Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O- InChIKey
SHTFMUPUBYXPCD-UHFFFAOYSA-N- Molecular formula
- C18H15ClNO5P
- Average molar mass
- 391.7 g/mol
- Monoisotopic mass
- 391.0376373
Names & identifiers
- Preferred name
- N-(4-chloro-2-methylphenyl)-3-(phosphonooxy)naphthalene-2-carboxamide
- IUPAC
- [3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate
- English name
- NAPHTHOL AS-TR PHOSPHATE
- Molecular formula
- C18H15ClNO5P
- Molecular weight
- 391.74
Names & synonyms
2616-72-0N-(4-Chloro-2-methylphenyl)-3-(phosphonooxy)naphthalene-2-carboxamideEINECS 220-046-7N-(4-Chloro-2-methylphenyl)-3-(phosphonooxy)-2-naphthalenecarboxamideDTXSID10180781Naphthol ASTR phosphateRefChem:827376DTXCID50103272220-046-7Naphthol AS-TR phosphate3-((4-Chloro-2-methylphenyl)carbamoyl)naphthalen-2-yl dihydrogen phosphateNASTRp
Show more names
Naphthol AS-TR Phosphate Naphthol AS-TR phosphate?SALENAPHTHOL-AS-TR-PHOSPHATE extrapureNAPHTHOL AS-TR PHOSPHATE FREE ACIDNAPHTHOL AS-TR-PHOSPHATE, FOR HISTOLOGYNaphthol AS-TR Phosphate,naphthol freeNAPHTHOL AS-TR PHOSPHATE FREE ACID NAPHTHOL FREE
2-Naphthalenecarboxamide, N-(4-chloro-2-methylphenyl)-3-(phosphonooxy)-MFCD00042716[3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate({3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acidNaphthol AS-TR phosphate [for biochemical research]C18H15ClNO5P3-[(4-Chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl dihydrogen phosphatenaphthol-as-tr-phosphate
Database identifiers
- CAS
2616-72-0- PubChem CID
- 75794
- DTXSID
DTXSID10180781- UNII
- 8GV5ZHG6ZP
- EC Number
- 220-046-7
- Nikkaji
- J192.121E
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 556
Experimental & physicochemical properties
PolymersNitrogen Compounds -> Amines, Polyaromatic
Physical DescriptionLight yellow powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Density
- 1.522 · 1.522±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- pka
- 1.04 · 1.04±0.30(Predicted)
- color
- White to Light yellow to Dark green
- BRN
- 6666070 · 6666070
- InChI
- InChI=1S/C18H15ClNO5P/c1-11-8-14(19)6-7-16(11)20-18(21)15-9-12-4-2-3-5-13(12)10-17(15)25-26(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)
- InChIKey
- SHTFMUPUBYXPCD-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=CC=C2)=CC(OP(O)(O)=O)=C1C(NC1=CC=C(Cl)C=C1C)=O
- CAS DataBase Reference
- 2616 · 2616-72-0
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [Sigma-Aldrich MSDS] See 4-Chloro-2-toluidine. See 2-Naphthol.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 8-10-21
- wgk
- 3
- hs_code
- 2919.90.3000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Applications
UsesNaphthol AS-TR Phosphate is a novel composition useful for treating cancer.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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