Cas no 956388-08-2 (4-Iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole)
956388-08-2 structure
Product Name:4-Iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CAS No:956388-08-2
MF:C12H13IN2O
MW:328.148895025253
CID:5667151
PubChem ID:66937317
Update Time:2023-09-11
4-Iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole Chemical and Physical Properties
Names and Identifiers
-
- 4-Iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
- FT-0743003
- 956388-08-2
- SCHEMBL1193030
- 4-iodo-1-(2-tetrahydropyranyl)indazole
- 1H-Indazole, 4-iodo-1-(tetrahydro-2H-pyran-2-yl)-
-
- Inchi： 1S/C12H13IN2O/c13-10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-16-12/h3-5,8,12H,1-2,6-7H2
- InChI Key： YSUDAPPOSJOLNP-UHFFFAOYSA-N
- SMILES： IC1=CC=CC2=C1C=NN2C1CCCCO1
Computed Properties
- Exact Mass: 328.00726g/mol
- Monoisotopic Mass: 328.00726g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 251
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 27?2
Experimental Properties
- Density: 1.82±0.1 g/cm3(Predicted)
- Melting Point: 83-85 °C
- Boiling Point: 426.2±35.0 °C(Predicted)
- pka: -0.03±0.30(Predicted)
4-Iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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