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69815-54-9 molecular structure
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disodium 3-(phenylcarbamoyl)naphthalen-2-yl phosphate

ChemBase ID: 130842
Molecular Formular: C17H12NNa2O5P
Molecular Mass: 387.234181
Monoisotopic Mass: 387.02484768
SMILES and InChIs

SMILES:
c1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
Canonical SMILES:
O=C(c1cc2ccccc2cc1OP(=O)([O-])[O-])Nc1ccccc1.[Na+].[Na+]
InChI:
InChI=1S/C17H14NO5P.2Na/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22;;/h1-11H,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2
InChIKey:
APGJTCWWLWOMQM-UHFFFAOYSA-L

Cite this record

CBID:130842 http://www.chembase.cn/molecule-130842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 3-(phenylcarbamoyl)naphthalen-2-yl phosphate
IUPAC Traditional name
disodium 3-(phenylcarbamoyl)naphthalen-2-yl phosphate
Synonyms
Naphthol AS phosphate disodium salt
CAS Number
69815-54-9
MDL Number
MFCD00069551
PubChem SID
24897894
162225120
PubChem CID
112299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N9252 external link Add to cart Please log in.
Data Source Data ID
PubChem 112299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7435992  H Acceptors
H Donor LogD (pH = 5.5) 0.7127389 
LogD (pH = 7.4) -0.038433865  Log P 3.097177 
Molar Refractivity 88.6521 cm3 Polarizability 35.05847 Å3
Polar Surface Area 101.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N9252 external link
Substrates
Histochemical substrate for acid and alkaline phosphatase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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