Cas no 135721-86-7 (Benzoic acid, 5-amino-2-methyl-, 1-methylethyl ester (9CI))
135721-86-7 structure
Product Name:Benzoic acid, 5-amino-2-methyl-, 1-methylethyl ester (9CI)
CAS No:135721-86-7
MF:C11H15NO2
MW:193.242303133011
CID:1023169
PubChem ID:19886293
Update Time:2025-04-20
Benzoic acid, 5-amino-2-methyl-, 1-methylethyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 5-amino-2-methyl-, 1-methylethyl ester (9CI)
- 1-methylethyl 5-amino-2-methylbenzoate
- AKOS010563931
- FEMGFJFVGWMKRG-UHFFFAOYSA-N
- propan-2-yl 5-amino-2-methylbenzoate
- 135721-86-7
- SCHEMBL9652519
-
- Inchi： 1S/C11H15NO2/c1-7(2)14-11(13)10-6-9(12)5-4-8(10)3/h4-7H,12H2,1-3H3
- InChI Key： FEMGFJFVGWMKRG-UHFFFAOYSA-N
- SMILES： O(C(C1C=C(C=CC=1C)N)=O)C(C)C
Computed Properties
- Exact Mass: 193.11035
- Monoisotopic Mass: 193.110278721g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 204
- 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
- XLogP3: 2.3
- Topological Polar Surface Area: 52.3?2
Experimental Properties
- PSA: 52.32
Benzoic acid, 5-amino-2-methyl-, 1-methylethyl ester (9CI) Related Literature
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
135721-86-7 (Benzoic acid, 5-amino-2-methyl-, 1-methylethyl ester (9CI)) Related Products
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