3-(3-bromo-1H-1,2,4-triazol-1-yl)-Adamantane-1-carboxylic acid - CAS 676348-39-3
Catalog: |
BB044638 |
Product Name: |
3-(3-bromo-1H-1,2,4-triazol-1-yl)-Adamantane-1-carboxylic acid |
CAS: |
676348-39-3 |
Synonyms: |
Adamantane-1-carboxylic acid, 3-(3-bromo-1H-1,2,4-triazol-1-yl)-; 3-(3-bromo-1,2,4-triazolyl)adamantanecarboxylic acid; 3-(3-Bromo-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid |
IUPAC Name: | 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid |
Description: | 3-(3-bromo-1H-1,2,4-triazol-1-yl)-Adamantane-1-carboxylic acid (CAS# 676348-39-3 ) is a useful research chemical. |
Molecular Weight: | 326.19 |
Molecular Formula: | C13H16BrN3O2 |
Canonical SMILES: | C1C2CC3(CC1CC(C2)(C3)N4C=NC(=N4)Br)C(=O)O |
InChI: | InChI=1S/C13H16BrN3O2/c14-11-15-7-17(16-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)19/h7-9H,1-6H2,(H,18,19) |
InChI Key: | ODVKAFUIFXUNTK-UHFFFAOYSA-N |
Boiling Point: | 504.4±52.0 °C (Predicted) |
Purity: | ≥ 95 % |
Density: | 1.96±0.1 g/cm3 (Predicted) |
Complexity: | 416 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 325.04259 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 325.04259 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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