Cas no 123451-25-2 (1H-Imidazole-5-carboxylicacid, 1-butyl-)
123451-25-2 structure
Product Name:1H-Imidazole-5-carboxylicacid, 1-butyl-
CAS No:123451-25-2
MF:C8H12N2O2
MW:168.193081855774
CID:104123
PubChem ID:14460718
Update Time:2025-04-18
1H-Imidazole-5-carboxylicacid, 1-butyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Imidazole-5-carboxylicacid, 1-butyl-
- 1H-Imidazole-5-carboxylicacid,1-butyl-(9CI)
- 3-butylimidazole-4-carboxylic acid
- 123451-25-2
- SCHEMBL23930976
- AKOS004117915
- DTXSID90560623
- 1-Butyl-1H-imidazole-5-carboxylic acid
-
- Inchi： 1S/C8H12N2O2/c1-2-3-4-10-6-9-5-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
- InChI Key： BKCCAQWLCVNHLW-UHFFFAOYSA-N
- SMILES： OC(C1=CN=CN1CCCC)=O
Computed Properties
- Exact Mass: 168.08996
- Monoisotopic Mass: 168.089877630g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 161
- 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: 1.1
- Topological Polar Surface Area: 55.1?2
Experimental Properties
- PSA: 55.12
1H-Imidazole-5-carboxylicacid, 1-butyl- Related Literature
-
Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
-
Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
-
Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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