Cas no 201287-71-0 (Benzoic acid,3-amino-2-hydroxy-4-methoxy-, methyl ester)
201287-71-0 structure
Product Name:Benzoic acid,3-amino-2-hydroxy-4-methoxy-, methyl ester
CAS No:201287-71-0
MF:C9H11NO4
MW:197.187942743301
CID:240867
Update Time:2024-11-26
Benzoic acid,3-amino-2-hydroxy-4-methoxy-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,3-amino-2-hydroxy-4-methoxy-, methyl ester
- Benzoic acid, 3-amino-2-hydroxy-4-methoxy-, methyl ester (9CI)
- Benzoic acid, 3-amino-2-hydroxy-4-methoxy-, methyl ester
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- Inchi： 1S/C9H11NO4/c1-13-6-4-3-5(9(12)14-2)8(11)7(6)10/h3-4,11H,10H2,1-2H3
- InChI Key： ROOXKXAMSBHWIK-UHFFFAOYSA-N
- SMILES： C(OC)(=O)C1=CC=C(OC)C(N)=C1O
Computed Properties
- Exact Mass: 197.069
- Monoisotopic Mass: 197.069
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 209
- 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: 81.8A^2
Experimental Properties
- Density: 1.296±0.06 g/cm3(Predicted)
- Melting Point: 72-75 °C
- Boiling Point: 330.6±42.0 °C(Predicted)
- pka: 9.17±0.15(Predicted)
Benzoic acid,3-amino-2-hydroxy-4-methoxy-, methyl ester Related Literature
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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David B. Cordes,Alexandra M. Z. Slawin,Stefania Righetto,Denis Jacquemin,Eli Zysman-Colman,Véronique Guerchais Dalton Trans., 2018,47, 8292-8300
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