3-(5-Phenyl-tetrazol-2-yl)-adamantane-1-carboxylic acid - CAS 438220-74-7
Catalog: |
BB045221 |
Product Name: |
3-(5-Phenyl-tetrazol-2-yl)-adamantane-1-carboxylic acid |
CAS: |
438220-74-7 |
Synonyms: |
3-(5-Phenyl-2H-tetraazol-2-yl)adamantane-1-carboxylic acid |
IUPAC Name: | 3-(5-phenyltetrazol-2-yl)adamantane-1-carboxylic acid |
Description: | 3-(5-Phenyl-tetrazol-2-yl)-adamantane-1-carboxylic acid (CAS# 438220-74-7 ) is a useful research chemical. |
Molecular Weight: | 324.38 |
Molecular Formula: | C18H20N4O2 |
Canonical SMILES: | C1C2CC3(CC1CC(C2)(C3)N4N=C(N=N4)C5=CC=CC=C5)C(=O)O |
InChI: | InChI=1S/C18H20N4O2/c23-16(24)17-7-12-6-13(8-17)10-18(9-12,11-17)22-20-15(19-21-22)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,23,24) |
InChI Key: | INJXUUWVZPYPQM-UHFFFAOYSA-N |
Boiling Point: | 544.4±52.0 °C at 760 mmHg |
Density: | 1.5±0.1 g/cm3 |
Complexity: | 519 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 324.15862589 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 324.15862589 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 80.9 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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