Cas no 136825-35-9 (Benzoic acid, 3-amino-5-(dimethylamino)-, methyl ester (9CI))
136825-35-9 structure
Product Name:Benzoic acid, 3-amino-5-(dimethylamino)-, methyl ester (9CI)
CAS No:136825-35-9
MF:C10H14N2O2
MW:194.230362415314
CID:1023071
PubChem ID:45089327
Update Time:2025-04-20
Benzoic acid, 3-amino-5-(dimethylamino)-, methyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-amino-5-(dimethylamino)-, methyl ester (9CI)
- SCHEMBL17113062
- Methyl 3-amino-5-(dimethylamino)benzoate
- 136825-35-9
- DB-402185
-
- Inchi： 1S/C10H14N2O2/c1-12(2)9-5-7(10(13)14-3)4-8(11)6-9/h4-6H,11H2,1-3H3
- InChI Key： DEHWYUXXBUQMTH-UHFFFAOYSA-N
- SMILES： O(C)C(C1=CC(=CC(=C1)N(C)C)N)=O
Computed Properties
- Exact Mass: 194.10562
- Monoisotopic Mass: 194.106
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- 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
- XLogP3: 1.6
- Topological Polar Surface Area: 55.6A^2
Experimental Properties
- PSA: 55.56
Benzoic acid, 3-amino-5-(dimethylamino)-, methyl ester (9CI) Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
136825-35-9 (Benzoic acid, 3-amino-5-(dimethylamino)-, methyl ester (9CI)) Related Products
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