Cas no 151131-84-9 (2,4-Azetidinedicarboxylicacid, 1-methyl-, (2S-trans)- (9CI))
151131-84-9 structure
Product Name:2,4-Azetidinedicarboxylicacid, 1-methyl-, (2S-trans)- (9CI)
CAS No:151131-84-9
MF:C6H9NO4
MW:159.139961957932
CID:99683
Update Time:2024-01-24
2,4-Azetidinedicarboxylicacid, 1-methyl-, (2S-trans)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- 2,4-Azetidinedicarboxylicacid, 1-methyl-, (2S-trans)- (9CI)
- 2,4-Azetidinedicarboxylicacid,1-methyl-,(2S-trans)-(9CI)
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- Inchi： 1S/C6H9NO4/c1-7-3(5(8)9)2-4(7)6(10)11/h3-4H,2H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
- InChI Key： VJBYUWHQQZDFID-IMJSIDKUSA-N
- SMILES： N1(C)[C@H](C(O)=O)C[C@H]1C(O)=O
Computed Properties
- Exact Mass: 159.053
- Monoisotopic Mass: 159.053
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 183
- 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: 77.8A^2
Experimental Properties
- Density: 1.493±0.06 g/cm3(Predicted)
- Boiling Point: 311.8±42.0 °C(Predicted)
- pka: 1.74±0.40(Predicted)
2,4-Azetidinedicarboxylicacid, 1-methyl-, (2S-trans)- (9CI) Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
151131-84-9 (2,4-Azetidinedicarboxylicacid, 1-methyl-, (2S-trans)- (9CI)) Related Products
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