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Compound Fr12403

CAT: 0931-Fr12403-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12403-03Size:25 mg
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CAS Number
5766-40-5
Bioactivity
Compound Fr12403, with CAS No. 5766-40-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12403 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
Cc1ccc(C)c(c1)C(O)C(O)=O
Molecular Formula
C10H12O3
Molecular Weight
180.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(2,5-Dimethylphenyl)-2-hydroxyacetic acid
CAS Number5766-40-5
PubChem CID277662
IUPAC Name2-(2,5-dimethylphenyl)-2-hydroxyacetic acid
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP1.6
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity191
SMILES
CC1=CC(=C(C=C1)C)C(C(=O)O)O
InChI
InChI=1S/C10H12O3/c1-6-3-4-7(2)8(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)
InChIKey
RJKPCVWDAMENNV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,5-Dimethylphenyl)-2-hydroxyacetic acid
CAS: 5766-40-5
CID: 277662
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity191
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

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Fr12407-01Compound Fr12407
Fr12303-01Compound Fr12303
Fr12430-01Compound Fr12430
Fr12404-01Compound Fr12404

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CatalogName
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