1-Butyl-1,3-benzodiazole-5-carboxylic acid - CAS 1036487-15-6
Catalog: |
BB071625 |
Product Name: |
1-Butyl-1,3-benzodiazole-5-carboxylic acid |
CAS: |
1036487-15-6 |
Synonyms: |
1-Butyl-1,3-benzodiazole-5-carboxylic acid; 1-butylbenzimidazole-5-carboxylic acid; 1-Butyl-1H-benzimidazole-5-carboxylic acid; 1-Butyl-1H-benzoimidazole-5-carboxylic acid |
IUPAC Name: | 1-butylbenzimidazole-5-carboxylic acid |
Description: | 1-Butyl-1,3-benzodiazole-5-carboxylic acid |
Molecular Weight: | 218.25 |
Molecular Formula: | C12H14N2O2 |
Canonical SMILES: | CCCCN1C=NC2=C1C=CC(=C2)C(=O)O |
InChI: | InChI=1S/C12H14N2O2/c1-2-3-6-14-8-13-10-7-9(12(15)16)4-5-11(10)14/h4-5,7-8H,2-3,6H2,1H3,(H,15,16) |
InChI Key: | KFQYHZOAIVAGPG-UHFFFAOYSA-N |
Complexity: | 257 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 218.105527694 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 218.105527694 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 55.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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