AGN 193109 supplier | CasNO.171746-21-7

Name
AGN 193109
EINECS
CAS No. 171746-21-7
Article Data3
CAS DataBase
Density 1.21 g/cm³
Solubility
Melting Point 246-255 C
Formula C₂₈H₂₄O₂
Boiling Point 564.5 °C at 760 mmHg
Molecular Weight 392.497
Flash Point 257.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoic acid, 4-((5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2- naphthalenyl)ethynyl)-;4-{[5,5-Dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid;4-(5,5-Dimethyl-8-p-tolyl-5,6-dihydro-naphthalen-2-ylethynyl)-benzoic acid;4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid;CHEMBL358145;
PSA 37.30000
LogP 6.20600

AGN 193109 Specification

The CD 3106 with CAS registry number of 171746-21-7 is also known as AGN 193109. The IUPAC name is 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic
acid. It belongs to product categories of Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. In addition, the formula is C₂₈H₂₄O₂ and the molecular weight is 392.49. This chemical can be used as a retinoic acid receptor (RAR) antagonist used for treating chemotherapy and radiation therapy side effects.

Physical properties about CD 3106 are: (1)ACD/LogP: 9.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.95; (4)ACD/LogD (pH 7.4): 6.45; (5)ACD/BCF (pH 5.5): 293254.13; (6)ACD/BCF (pH 7.4): 9312.27; (7)ACD/KOC (pH 5.5): 112034.6; (8)ACD/KOC (pH 7.4): 3557.65; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.663; (13)Molar Refractivity: 119.76 cm³; (14)Molar Volume: 323 cm³; (15)Surface Tension: 58.9 dyne/cm; (16)Density: 1.21 g/cm³; (17)Flash Point: 257.1 °C; (18)Enthalpy of Vaporization: 89.22 kJ/mol; (19)Boiling Point: 564.5 °C at 760 mmHg; (20)Vapour Pressure: 1.41E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=CC=C(C=C1)C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
2. 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)
3. InChIKey: NCEQLLNVRRTCKJ-UHFFFAOYSA-N

Product Name

AGN 193109

AGN 193109 Specification

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