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Compound Fr13746

CAT: 0013-GTR19269970-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269970-01Size:5 mg
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Description
Compound Fr13746, with CAS No. 644-35-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13746 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.
CAS Number
644-35-9
Purity
96.60% (May vary between batches)
Smiles
CCCC1=C (O) C=CC=C1
Molecular Formula
C9H12O
Molecular Weight
136.191
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Propylphenol

2-propylphenol is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.

CAS Number644-35-9
PubChem CID12570
IUPAC Name2-propylphenol
Molecular FormulaC9H12O
Molecular Weight136.19
XLogP2.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity90
SMILES
CCCC1=CC=CC=C1O
InChI
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChIKey
LCHYEKKJCUJAKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Propylphenol
CAS: 644-35-9
CID: 12570
Formula: C9H12O
MW: 136.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.19
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass136.088815002
Monoisotopic Mass136.088815002
Topological Polar Surface Area20.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity90.7
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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GTR19269936-01Compound Fr13576
GTR19269932-01Compound Fr13547
GTR19269921-01Compound Fr13416
GTR19269911-01Compound Fr13326
GTR19269881-01Compound Fr13143

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ALX-550-516-M025Compound A
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XXC35825-01Compound 3a
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PDK0296-01Compound PDK0296
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