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Acid secretion-IN-1

CAT: 0804-HY-136301Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-136301Size:1 Each
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Description
Acid secretion-IN-1 is a polycyclic compound extracted from patent WO2018024188A1, Compound Example 17.4. Acid secretion-IN-1 is synthesized and used in the IDO inhibitor synthetic experiment[1].
CAS Number
161958-62-9
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/acid-secretion-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CNC(C2=CC=CC=C2)=C1)O
Molecular Formula
C11H9NO2
Molecular Weight
187.19
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]CHEN, Shoujun, et al. Polycyclic compound, and manufacturing method, pharmaceutical composition, and application thereof. WO2018024188A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5-Phenyl-1H-pyrrole-3-carboxylic acid
CAS Number161958-62-9
PubChem CID10035363
IUPAC Name5-phenyl-1H-pyrrole-3-carboxylic acid
Molecular FormulaC11H9NO2
Molecular Weight187.19
XLogP1.9
Topological Polar Surface Area53.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity211
SMILES
C1=CC=C(C=C1)C2=CC(=CN2)C(=O)O
InChI
InChI=1S/C11H9NO2/c13-11(14)9-6-10(12-7-9)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)
InChIKey
WAFBZFQDBQWSHS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Phenyl-1H-pyrrole-3-carboxylic acid
CAS: 161958-62-9
CID: 10035363
Formula: C11H9NO2
MW: 187.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.19
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass187.063328530
Monoisotopic Mass187.063328530
Topological Polar Surface Area53.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity211
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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