Cas no 170487-22-6 (Isoquinoline, 3-(1,3-dioxolan-2-yl)-)
170487-22-6 structure
Product Name:Isoquinoline, 3-(1,3-dioxolan-2-yl)-
CAS No:170487-22-6
MF:C12H11NO2
MW:201.221243143082
CID:1352880
Update Time:2024-08-17
Isoquinoline, 3-(1,3-dioxolan-2-yl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoquinoline, 3-(1,3-dioxolan-2-yl)-
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- Inchi： 1S/C12H11NO2/c1-2-4-10-8-13-11(7-9(10)3-1)12-14-5-6-15-12/h1-4,7-8,12H,5-6H2
- InChI Key： AWWRYFSYFUWVQS-UHFFFAOYSA-N
- SMILES： C1C2=C(C=CC=C2)C=C(C2OCCO2)N=1
Computed Properties
- Exact Mass: 201.07903
- Monoisotopic Mass: 201.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 216
- 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: 1.7
- Topological Polar Surface Area: 31.4A^2
Experimental Properties
- Density: 1.239±0.06 g/cm3(Predicted)
- Boiling Point: 376.0±32.0 °C(Predicted)
- PSA: 31.35
- pka: 4.95±0.30(Predicted)
Isoquinoline, 3-(1,3-dioxolan-2-yl)- Related Literature
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Eunkyung Choi,Minjoo Ryu,Haeri Lee,Ok-Sang Jung Dalton Trans., 2017,46, 4595-4601
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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