Cas no 34241-22-0 (Amide-(S)-2-Methylpentanoic acid)
34241-22-0 structure
Product Name:Amide-(S)-2-Methylpentanoic acid
CAS No:34241-22-0
MF:C6H13NO
MW:115.173521757126
CID:2012198
Update Time:2025-03-28
Amide-(S)-2-Methylpentanoic acid Chemical and Physical Properties
Names and Identifiers
-
- Amide-(S)-2-Methylpentanoic acid
- Pentanamide, 2-methyl-, (2S)-
- Valproic Acid Impurity 92
- Adagrasib Impurity 49
-
- Inchi： 1S/C6H13NO/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
- InChI Key： NTLKAXQBFYZMAH-UHFFFAOYSA-N
- SMILES： CCCC(C(=O)N)C
Computed Properties
- Exact Mass: 115.1
- Monoisotopic Mass: 115.1
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 8
- Rotatable Bond Count: 3
- Complexity: 80.6
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 43.1A^2
Experimental Properties
- Density: 0.894±0.06 g/cm3(Predicted)
- Melting Point: 84.6-84.8 °C(Solv: ethyl ether (60-29-7))
- Boiling Point: 245.2±8.0 °C(Predicted)
- pka: 16.68±0.50(Predicted)
Amide-(S)-2-Methylpentanoic acid Related Literature
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Wenjie Zhao,Hua Hou,Yuchun Jin,Zhixiang Zeng,Xuedong Wu,Qunji Xue RSC Adv., 2014,4, 60307-60315
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
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Connor J. Taylor,Hikaru Seki,Friederike M. Dannheim,Mark J. Willis,Graeme Clemens,Brian A. Taylor,Thomas W. Chamberlain,Richard A. Bourne React. Chem. Eng., 2021,6, 1404-1411
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