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Suvorexant impurity 1 (Standard)

CAT: 0804-HY-78572RSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-78572RSize:1 Each
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Description
4,4'-Dimethyl[1,1'-biphenyl]-2,2'-dicarboxylic acid (Standard) is the analytical standard of 4,4'-Dimethyl[1,1'-biphenyl]-2,2'-dicarboxylic acid. This product is intended for research and analytical applications.
CAS Number
2941-79-9
UNSPSC
12352005
Target
Reference Standards
Related Pathways
Others
Smiles
O=C(O)C1=C(C2=C(C(O)=O)C=C(C)C=C2)C=CC(C)=C1
Molecular Formula
C16H14O4
Molecular Weight
270.28
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

4,4'-Dimethylbiphenyl-2,2'-dicarboxylic acid

structure in first source

CAS Number2941-79-9
PubChem CID246698
IUPAC Name2-(2-carboxy-4-methylphenyl)-5-methylbenzoic acid
Molecular FormulaC16H14O4
Molecular Weight270.28
XLogP2.8
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity343
SMILES
CC1=CC(=C(C=C1)C2=C(C=C(C=C2)C)C(=O)O)C(=O)O
InChI
InChI=1S/C16H14O4/c1-9-3-5-11(13(7-9)15(17)18)12-6-4-10(2)8-14(12)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKey
JURAOGMOBVQPBP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-Dimethylbiphenyl-2,2'-dicarboxylic acid
CAS: 2941-79-9
CID: 246698
Formula: C16H14O4
MW: 270.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.28
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass270.08920892
Monoisotopic Mass270.08920892
Topological Polar Surface Area74.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity343
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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