Cas no 62747-02-8 (Benzoic acid, 3,5-diamino-4-methyl-, 1-methylethyl ester)
62747-02-8 structure
Product Name:Benzoic acid, 3,5-diamino-4-methyl-, 1-methylethyl ester
CAS No:62747-02-8
MF:C11H16N2O2
MW:208.256942749023
CID:433366
PubChem ID:22411267
Update Time:2025-04-19
Benzoic acid, 3,5-diamino-4-methyl-, 1-methylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3,5-diamino-4-methyl-, 1-methylethyl ester
- propan-2-yl 3,5-diamino-4-methylbenzoate
- SCHEMBL5924235
- DTXSID30625568
- 62747-02-8
-
- Inchi： 1S/C11H16N2O2/c1-6(2)15-11(14)8-4-9(12)7(3)10(13)5-8/h4-6H,12-13H2,1-3H3
- InChI Key： DZAHJZSBTYPXIM-UHFFFAOYSA-N
- SMILES： O(C(C1C=C(C(C)=C(C=1)N)N)=O)C(C)C
Computed Properties
- Exact Mass: 208.12128
- Monoisotopic Mass: 208.121177757g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 219
- 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: 1.6
- Topological Polar Surface Area: 78.3?2
Experimental Properties
- PSA: 78.34
Benzoic acid, 3,5-diamino-4-methyl-, 1-methylethyl ester Related Literature
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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Hailing Chen,Lu Yin,Meng Liu,Laibing Wang,Michiya Fujiki,Wei Zhang RSC Adv., 2019,9, 4849-4856
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
62747-02-8 (Benzoic acid, 3,5-diamino-4-methyl-, 1-methylethyl ester) Related Products
- 18144-43-9(Isopropyl 4-aminobenzoate)
- 40800-65-5(Ethyl 4-amino-3-methylbenzoate)
- 18189-02-1(Isopropyl anthranilate)
- 35005-25-5(Isopropyl 3-aminobenzoate)
- 1949-51-5(Ethyl 3,5-Diaminobenzoate)
- 41191-92-8(Ethyl 3-amino-4-methylbenzoate)
- 21447-47-2(Isopropyl 3-amino-4-methylbenzoate)
- 928123-01-7(benzyl 3-amino-4-methylbenzoate)
- 934481-43-3(tert-Butyl 4-amino-3-methylbenzoate)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
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