Cas no 345205-40-5 (Benzoic acid,2,3-diamino-, 1-methylethyl ester)
345205-40-5 structure
Product Name:Benzoic acid,2,3-diamino-, 1-methylethyl ester
CAS No:345205-40-5
MF:C10H14N2O2
MW:194.230362415314
CID:302612
Update Time:2024-01-27
Benzoic acid,2,3-diamino-, 1-methylethyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,2,3-diamino-, 1-methylethyl ester
- Benzoic acid, 2,3-diamino-, 1-methylethyl ester (9CI)
- Benzoic acid, 2,3-diamino-, 1-methylethyl ester
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- Inchi： 1S/C10H14N2O2/c1-6(2)14-10(13)7-4-3-5-8(11)9(7)12/h3-6H,11-12H2,1-2H3
- InChI Key： ZGXFVOMLYJHMTC-UHFFFAOYSA-N
- SMILES： C(OC(C)C)(=O)C1=CC=CC(N)=C1N
Computed Properties
- Exact Mass: 194.106
- Monoisotopic Mass: 194.106
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 206
- 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
- Topological Polar Surface Area: 78.3A^2
Experimental Properties
- Density: 1.175±0.06 g/cm3(Predicted)
- Boiling Point: 338.1±22.0 °C(Predicted)
- pka: 3.11±0.10(Predicted)
Benzoic acid,2,3-diamino-, 1-methylethyl ester Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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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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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Jason Wan Lab Chip, 2020,20, 4528-4538
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