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8Mcv2nlh7Z

PubChem CID
5458183
Structure
8Mcv2nlh7Z_small.png
8Mcv2nlh7Z_3D_Structure.png
Molecular Formula
Synonyms
  • 8MCV2NLH7Z
  • [11C]CGP12388
  • [11C]CGP-12388
  • CGP-12388 C-11
  • S-4-(2-Hydroxy-3-[11C]propan-2-ylamino-propoxy)benzoimidazol-2-one
Molecular Weight
262.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-02-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
8Mcv2nlh7Z.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-hydroxy-3-((211C)propan-2-ylamino)propoxy]benzimidazol-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C13H17N3O3/c1-8(2)14-6-9(17)7-19-11-5-3-4-10-12(11)16-13(18)15-10/h3-5,8-9,14,17H,6-7H2,1-2H3/i8-1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

ASIYUAIZUWWHJU-COJKEBBMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[11CH](C)NCC(COC1=CC=CC2=NC(=O)N=C21)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H17N3O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
262.1384240 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
262.1384240 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
83.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
489
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Interactions and Pathways

5.1 Molecular Imaging Information

5.1.1 MICAD Imaging Information

Abbreviated name
S-[11C]CGP 12388
Agent Category
Compound
Target
Peripheral β-adrenoceptors
Target Category
Receptor
Method of detection
PET
Source of signal
11C
Activation
No
Studies
In vitro; Rodents; Humans;
Use Classification
Imaging agents

6 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  2. Molecular Imaging and Contrast Agent Database (MICAD)
    S-4-(3-([11C]isopropylamino)-2-hydroxypropoxy)-2H-benzimidazol-2-one
    http://www.ncbi.nlm.nih.gov/books/NBK23206
  3. PubChem
CONTENTS