3-(3-Nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid - CAS 445228-83-1
Catalog: |
BB044635 |
Product Name: |
3-(3-Nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid |
CAS: |
445228-83-1 |
Synonyms: |
3-(3-nitro-1,2,4-triazolyl)adamantanecarboxylic acid; Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(3-nitro-1H-1,2,4-triazol-1-yl)-; 3-(3-Nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid |
IUPAC Name: | 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid |
Description: | 3-(3-Nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CAS# 445228-83-1 ) is a useful research chemical. |
Molecular Weight: | 292.29 |
Molecular Formula: | C13H16N4O4 |
Canonical SMILES: | C1C2CC3(CC1CC(C2)(C3)N4C=NC(=N4)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C13H16N4O4/c18-10(19)12-2-8-1-9(3-12)5-13(4-8,6-12)16-7-14-11(15-16)17(20)21/h7-9H,1-6H2,(H,18,19) |
InChI Key: | CIKGWLMBQJIERA-UHFFFAOYSA-N |
Boiling Point: | 550.9±52.0 ℃ at 760 mmHg |
Purity: | ≥ 95 % |
Density: | 1.8±0.1 g/cm3 |
Complexity: | 491 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 292.117155 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 292.117155 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 114 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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