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Compound Fr13085

CAT: 0931-Fr13085-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13085-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
182491-21-0
Bioactivity
Compound Fr13085, with CAS No. 182491-21-0, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13085 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
OC(=O)C1(CCOCC1)C1=CC=CC=C1
Molecular Formula
C12H14O3
Molecular Weight
206.2378
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-Phenyloxane-4-carboxylic acid
CAS Number182491-21-0
PubChem CID4138553
IUPAC Name4-phenyloxane-4-carboxylic acid
Molecular FormulaC12H14O3
Molecular Weight206.24
XLogP1.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity225
SMILES
C1COCCC1(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H14O3/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
BWHJLSRDMNLSET-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Phenyloxane-4-carboxylic acid
CAS: 182491-21-0
CID: 4138553
Formula: C12H14O3
MW: 206.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.24
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass206.094294304
Monoisotopic Mass206.094294304
Topological Polar Surface Area46.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity225
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

CatalogName
Fr13045-01Compound Fr13045
Fr14085-01Compound Fr14085
Fr13885-01Compound Fr13885
Fr13785-01Compound Fr13785
Fr13585-01Compound Fr13585
Fr13005-01Compound Fr13005
Fr13083-01Compound Fr13083
Fr13058-01Compound Fr13058
Fr13084-01Compound Fr13084
Fr13025-01Compound Fr13025

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