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Ro 31-0052

CAT: 0804-HY-129662Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-129662Size:1 Each
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Description
Ro 31-0052 is a basic radiation sensitizer, a 3'-hydroxypiperidine analog of Ro 03-8799, with improved hydrophilicity. This type of designed radiation sensitizer has better pharmacokinetic properties and has the potential to replace clinically used Misonidazole and Metronidazole (HY-B0318).
CAS Number
82381-67-7
UNSPSC
12352005
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ro-31-0052.html
Smiles
OC(CN1CC(CCC1)O)CN2C=CN=C2[N+]([O-])=O
Molecular Formula
C11H18N4O4
Molecular Weight
270.29
References & Citations
[1]Dennis MF, Stratford MR, Wardman P, Watts ME. Cellular uptake of misonidazole and analogues with acidic or basic functions. Int J Radiat Biol Relat Stud Phys Chem Med. 1985 Jun;47 (6) :629-43.|[2]Stratford M R L, et al. Pharmacokinetic studies on some novel (2-nitro-1-imidazolyl) propanolamine radiosensitizers[J]. Advanced Topics on Radiosensitizers of Hypoxic Cells, 1982: 165-169.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ro 31-0052
CAS Number82381-67-7
PubChem CID133895
IUPAC Name1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-3-ol
Molecular FormulaC11H18N4O4
Molecular Weight270.29
XLogP0
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity312
SMILES
C1CC(CN(C1)CC(CN2C=CN=C2[N+](=O)[O-])O)O
InChI
InChI=1S/C11H18N4O4/c16-9-2-1-4-13(6-9)7-10(17)8-14-5-3-12-11(14)15(18)19/h3,5,9-10,16-17H,1-2,4,6-8H2
InChIKey
NZLBVURLEKAMKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ro 31-0052
CAS: 82381-67-7
CID: 133895
Formula: C11H18N4O4
MW: 270.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.29
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass270.13280507
Monoisotopic Mass270.13280507
Topological Polar Surface Area107 Ų
Heavy Atom Count19
Formal Charge0
Complexity312
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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