Cas no 154079-54-6 (Carbamic acid,[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester (9CI))
![Carbamic acid,[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester (9CI) structure](https://ossimg.kuujia.com/scimg/154500/154079-54-6x500.png)
154079-54-6 structure
Product Name:Carbamic acid,[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester (9CI)
CAS No:154079-54-6
MF:C9H19NO4
MW:205.25146317482
CID:106445
Update Time:2024-01-24
Carbamic acid,[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Carbamic acid,[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester (9CI)
- Carbamic acid, [(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl
- Carbamic acid, N-[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester
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- Inchi： 1S/C9H19NO4/c1-6(7(12)5-11)10-8(13)14-9(2,3)4/h6-7,11-12H,5H2,1-4H3,(H,10,13)/t6-,7+/m0/s1
- InChI Key： LQZNGCKFWOIZCE-NKWVEPMBSA-N
- SMILES： C(OC(C)(C)C)(=O)N[C@@H](C)[C@H](O)CO
Computed Properties
- Exact Mass: 205.13100
- Monoisotopic Mass: 205.131
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 200
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 81A^2
Experimental Properties
- PSA: 78.79000
- LogP: 0.64370
Carbamic acid,[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester (9CI) Production Method
Carbamic acid,[(1S,2S)-2,3-dihydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester (9CI) Related Literature
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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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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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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