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103404-81-5 molecular structure
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bis(4-methylanilinium) 1H-indol-3-yl phosphate

ChemBase ID: 171635
Molecular Formular: C22H24N3O4P
Molecular Mass: 425.417421
Monoisotopic Mass: 425.15044289
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)OP(=O)([O-])[O-].c1(ccc(cc1)[NH2+])C.c1(ccc(cc1)[NH2+])C
Canonical SMILES:
[O-]P(=O)(Oc1c[nH]c2c1cccc2)[O-].Cc1ccc(cc1)[NH2+].Cc1ccc(cc1)[NH2+]
InChI:
InChI=1S/C8H8NO4P.2C7H9N/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;2*1-6-2-4-7(8)5-3-6/h1-5,9H,(H2,10,11,12);2*2-5H,8H2,1H3
InChIKey:
XHZKVTVWYFYQQD-UHFFFAOYSA-N

Cite this record

CBID:171635 http://www.chembase.cn/molecule-171635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-methylanilinium) 1H-indol-3-yl phosphate
IUPAC Traditional name
bis(4-methylanilinium) 1H-indol-3-yl phosphate
Synonyms
3-Indoxyl Phosphate, Di-p-Toluidinium Salt
CAS Number
103404-81-5
PubChem SID
164227545
PubChem CID
71749494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I655050 external link Add to cart
PubChem 71749494 external link
Data Source Data ID Price
TRC
I655050 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7318063  H Acceptors
H Donor LogD (pH = 5.5) -1.2710958 
LogD (pH = 7.4) -2.0317562  Log P 1.1145773 
Molar Refractivity 47.7549 cm3 Polarizability 20.192034 Å3
Polar Surface Area 88.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
143-145°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I655050 external link
A useful histochemical substrate for alkaline phosphatase.

REFERENCES

REFERENCES

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  • • Heyman, H. and Seligman, A.J. : J. Med. Chem., 10, 662 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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