Cas no 682803-45-8 (3-amino-3-(2,3,4,5,6-pentamethylphenyl)propanoic Acid)
682803-45-8 structure
Product Name:3-amino-3-(2,3,4,5,6-pentamethylphenyl)propanoic Acid
CAS No:682803-45-8
MF:C14H21NO2
MW:235.32204413414
CID:1726632
PubChem ID:53417392
Update Time:2023-10-31
3-amino-3-(2,3,4,5,6-pentamethylphenyl)propanoic Acid Chemical and Physical Properties
Names and Identifiers
-
- 3-amino-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid
- 3-Amino-3-(pentamethyl-phenyl)-propionic acid
- 3-Amino-3-(pentamethylphenyl)propanoic acid
- 682803-45-8
- DTXSID00697318
- 3-amino-3-(2,3,4,5,6-pentamethylphenyl)propanoic Acid
-
- MDL： MFCD03002417
- Inchi： 1S/C14H21NO2/c1-7-8(2)10(4)14(11(5)9(7)3)12(15)6-13(16)17/h12H,6,15H2,1-5H3,(H,16,17)
- InChI Key： QKHNAGYLRTZXJO-UHFFFAOYSA-N
- SMILES： OC(CC(C1C(C)=C(C)C(C)=C(C)C=1C)N)=O
Computed Properties
- Exact Mass: 235.15733
- Monoisotopic Mass: 235.157
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 263
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.3A^2
- XLogP3: -0.1
Experimental Properties
- PSA: 63.32
3-amino-3-(2,3,4,5,6-pentamethylphenyl)propanoic Acid Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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