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75755-10-1 molecular structure
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[1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid

ChemBase ID: 166013
Molecular Formular: C7H11NO6P2
Molecular Mass: 267.112862
Monoisotopic Mass: 267.00616034
SMILES and InChIs

SMILES:
c1cncc(c1)CC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES:
OP(=O)(C(P(=O)(O)O)Cc1cccnc1)O
InChI:
InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
InChIKey:
KZMOFWIRXNQJET-UHFFFAOYSA-N

Cite this record

CBID:166013 http://www.chembase.cn/molecule-166013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
IUPAC Traditional name
1-phosphono-2-(pyridin-3-yl)ethylphosphonic acid
Synonyms
P,P'-[2-(3-Pyridinyl)ethylidene]bisphosphonic Acid
[2-(3-Pyridinyl)ethylidene]bisphosphonic Acid
Deoxy Risedronic Acid
CAS Number
75755-10-1
PubChem SID
162260146
PubChem CID
10468166

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D253800 external link Add to cart
PubChem 10468166 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10468166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2030034  H Acceptors
H Donor LogD (pH = 5.5) -6.1964455 
LogD (pH = 7.4) -6.3997684  Log P -3.6415365 
Molar Refractivity 55.1581 cm3 Polarizability 21.855965 Å3
Polar Surface Area 127.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D253800 external link
Deoxy Risedronic Acid is the deoxy analogue of pyridinyl biphosphonate bone resorption inhibitor Risedronic Acid (R521500). Deoxy Risedronic Acid can be conjugated to create fluorescent bisphosphonate probes to visualize osteoclast resorption in vitro.

REFERENCES

REFERENCES

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  • • Kashemirov, B. et al.: Bioconj. Chem., 19, 2308 (2008)
  • • Sietsema, W.K. et al.: Drug Exp. Clin. Res., 15, 389 (2008)
  • • Szabo, C.M. et al.: J. Med. Chem., 45, 2894 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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