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Compound Fr13398

CAT: 0931-Fr13398-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13398-02Size:2 mg
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CAS Number
175135-23-6
Bioactivity
Compound Fr13398, with CAS No. 175135-23-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13398 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CCCCCSC1=C(C=CC=N1)C(O)=O
Molecular Formula
C11H15NO2S
Molecular Weight
225.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(Pentylthio)nicotinic acid
CAS Number175135-23-6
PubChem CID2774528
IUPAC Name2-pentylsulfanylpyridine-3-carboxylic acid
Molecular FormulaC11H15NO2S
Molecular Weight225.31
XLogP3
Topological Polar Surface Area75.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count15
Formal Charge0
Complexity199
SMILES
CCCCCSC1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C11H15NO2S/c1-2-3-4-8-15-10-9(11(13)14)6-5-7-12-10/h5-7H,2-4,8H2,1H3,(H,13,14)
InChIKey
KBLCPQKUAQPOQS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Pentylthio)nicotinic acid
CAS: 175135-23-6
CID: 2774528
Formula: C11H15NO2S
MW: 225.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.31
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass225.08234989
Monoisotopic Mass225.08234989
Topological Polar Surface Area75.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity199
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

Related Products

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Fr13098-01Compound Fr13098
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Fr13198-01Compound Fr13198
Fr13397-01Compound Fr13397
Fr13798-01Compound Fr13798
Fr13338-01Compound Fr13338
Fr13998-01Compound Fr13998

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