Cas no 70437-12-6 (Isoquinoline, 3-(phenylethynyl)-)
70437-12-6 structure
Product Name:Isoquinoline, 3-(phenylethynyl)-
CAS No:70437-12-6
MF:C17H11N
MW:229.275943994522
CID:547235
PubChem ID:13161787
Update Time:2025-04-19
Isoquinoline, 3-(phenylethynyl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoquinoline, 3-(phenylethynyl)-
- 3-(2-phenylethynyl)isoquinoline
- DTXSID70523559
- 70437-12-6
- 3-(Phenylethynyl)isoquinoline
-
- Inchi： 1S/C17H11N/c1-2-6-14(7-3-1)10-11-17-12-15-8-4-5-9-16(15)13-18-17/h1-9,12-13H
- InChI Key： AVJONFHFFSOKMN-UHFFFAOYSA-N
- SMILES： N1C(C#CC2C=CC=CC=2)=CC2C=CC=CC=2C=1
Computed Properties
- Exact Mass: 229.08923
- Monoisotopic Mass: 229.089149355g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 18
- Rotatable Bond Count: 2
- Complexity: 328
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.3
- Topological Polar Surface Area: 12.9?2
Experimental Properties
- PSA: 12.89
Isoquinoline, 3-(phenylethynyl)- Related Literature
-
Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
70437-12-6 (Isoquinoline, 3-(phenylethynyl)-) Related Products
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