Cas no 596105-94-1 (2H-Benzimidazol-2-one, 1-(hexahydro-1H-azepin-4-yl)-1,3-dihydro-)
596105-94-1 structure
Product Name:2H-Benzimidazol-2-one, 1-(hexahydro-1H-azepin-4-yl)-1,3-dihydro-
CAS No:596105-94-1
MF:C13H17N3O
MW:231.293582677841
CID:1615651
Update Time:2024-09-11
2H-Benzimidazol-2-one, 1-(hexahydro-1H-azepin-4-yl)-1,3-dihydro- Chemical and Physical Properties
Names and Identifiers
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- 2H-Benzimidazol-2-one, 1-(hexahydro-1H-azepin-4-yl)-1,3-dihydro-
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- Inchi： 1S/C13H17N3O/c17-13-15-11-5-1-2-6-12(11)16(13)10-4-3-8-14-9-7-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,17)
- InChI Key： MNCHMKYYFOQPBZ-UHFFFAOYSA-N
- SMILES： C1(=O)N(C2CCCNCC2)C2=CC=CC=C2N1
Computed Properties
- Exact Mass: 231.13731
- Monoisotopic Mass: 231.137
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 1
- Complexity: 294
- 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: 1.9
- Topological Polar Surface Area: 44.4A^2
Experimental Properties
- Density: 1.180±0.06 g/cm3(Predicted)
- PSA: 44.37
- pka: 12.10±0.30(Predicted)
2H-Benzimidazol-2-one, 1-(hexahydro-1H-azepin-4-yl)-1,3-dihydro- Related Literature
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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