Cas no 177960-36-0 (Benzoic acid,3,5-diamino-4-(1-methylethoxy)-)
177960-36-0 structure
Product Name:Benzoic acid,3,5-diamino-4-(1-methylethoxy)-
CAS No:177960-36-0
MF:C10H14N2O3
MW:210.229762554169
CID:112769
PubChem ID:22411199
Update Time:2025-04-18
Benzoic acid,3,5-diamino-4-(1-methylethoxy)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3,5-diamino-4-(1-methylethoxy)-
- Benzoic acid, 3,5-diamino-4-(1-methylethoxy)- (9CI)
- 177960-36-0
- 3,5-diamino-4-isopropoxybenzoic acid
- SCHEMBL5924226
- 3,5-diamino-4-propan-2-yloxybenzoic acid
-
- Inchi： 1S/C10H14N2O3/c1-5(2)15-9-7(11)3-6(10(13)14)4-8(9)12/h3-5H,11-12H2,1-2H3,(H,13,14)
- InChI Key： CNPRDVSMOCSOJV-UHFFFAOYSA-N
- SMILES： O(C1C(=CC(C(=O)O)=CC=1N)N)C(C)C
Computed Properties
- Exact Mass: 210.10052
- Monoisotopic Mass: 210.1
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 221
- 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: 98.6A^2
- XLogP3: 0.9
Experimental Properties
- PSA: 98.57
Benzoic acid,3,5-diamino-4-(1-methylethoxy)- Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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