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AGN 193109

CAT: 0572-TRC-A427040-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A427040-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171746-21-7
Synonyms
4-[[5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl]ethynyl]benzoic Acid (9CI); 4-[2-[5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl]ethynyl]benzoic Acid; CD 3106; AGN 193109
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
Cc1ccc(cc1)C2=CCC(C)(C)c3ccc(cc23)C#Cc4ccc(cc4)C(=O)O
Molecular Formula
C28H24O2
Molecular Weight
392.5
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid
CAS Number171746-21-7
PubChem CID177238
IUPAC Name4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid
Molecular FormulaC28H24O2
Molecular Weight392.5
XLogP7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity716
SMILES
CC1=CC=C(C=C1)C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
InChI
InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
InChIKey
NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid
CAS: 171746-21-7
CID: 177238
Formula: C28H24O2
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass392.177630004
Monoisotopic Mass392.177630004
Topological Polar Surface Area37.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity716
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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FD17242-01AGN 193109
001711AGN 193109-d7
T85283-01AGN 193109 sodium
HY-U00449G-01AGN 193109 (GMP)
HY-U00449AAGN 193109 (sodium)
HY-U00449R-01AGN 193109 (Standard)
sc-210768AGN 193109 Sodium Salt
sc-207265AGN 193109 Ethyl Ester
5758/10AGN 193109 10 mg
001713AGN 193109-d7 Ethyl Ester

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