Cas no 396717-24-1 (3-Isoquinolinebutanenitrile)
3-Isoquinolinebutanenitrile structure
Product Name:3-Isoquinolinebutanenitrile
CAS No:396717-24-1
MF:C13H12N2
MW:196.247782707214
CID:299774
PubChem ID:10899561
Update Time:2025-04-19
3-Isoquinolinebutanenitrile Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoquinolinebutanenitrile
- 4-isoquinolin-3-ylbutanenitrile
- 4-ISOQUINOLIN-3-YL-BUTYRONITRILE
- HMS3098B16
- AKOS006287186
- N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyanilinesodiumsalt
- 4-(isoquinolin-3-yl)butanenitrile
- SMR001216505
- FT-0695627
- MLS001361024
- 396717-24-1
- DTXSID20447650
- ISUPSL100481
- CHEMBL1368512
-
- Inchi： 1S/C13H12N2/c14-8-4-3-7-13-9-11-5-1-2-6-12(11)10-15-13/h1-2,5-6,9-10H,3-4,7H2
- InChI Key： WNFFLHJDFSCVLI-UHFFFAOYSA-N
- SMILES： N1C=C2C=CC=CC2=CC=1CCCC#N
Computed Properties
- Exact Mass: 196.10000
- Monoisotopic Mass: 196.100048391g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 240
- 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: 2.6
- Topological Polar Surface Area: 36.7?2
Experimental Properties
- PSA: 36.68000
- LogP: 3.08108
3-Isoquinolinebutanenitrile Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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