Methyl 2-Amino-5-cyanobenzoate - CAS 159847-81-1
Catalog: |
BB011575 |
Product Name: |
Methyl 2-Amino-5-cyanobenzoate |
CAS: |
159847-81-1 |
Synonyms: |
2-amino-5-cyanobenzoic acid methyl ester; methyl 2-amino-5-cyanobenzoate |
IUPAC Name: | methyl 2-amino-5-cyanobenzoate |
Description: | Methyl 2-Amino-5-cyanobenzoate (CAS# 159847-81-1) is a useful research chemical. |
Molecular Weight: | 176.17 |
Molecular Formula: | C9H8N2O2 |
Canonical SMILES: | COC(=O)C1=C(C=CC(=C1)C#N)N |
InChI: | InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4H,11H2,1H3 |
InChI Key: | XVICOGIQWUAIAV-UHFFFAOYSA-N |
Boiling Point: | 334.08 °C at 760 mmHg |
Density: | 1.262 g/cm3 |
Appearance: | Solid |
LogP: | 1.50828 |
Publication Number | Title | Priority Date |
WO-2021046315-A2 | Inhibitors of encephalitic alphaviruses | 20190905 |
US-2019382365-A1 | Inhibitors of oplophorus luciferase-derived bioluminescent complexes | 20180601 |
EP-3802514-A1 | Inhibitors of oplophorus luciferase-derived bioluminescent complexes | 20180601 |
JP-2021526530-A | Inhibitor of bioluminescent complex derived from OPLOPHORUS luciferase | 20180601 |
JP-2020055752-A | Dibenzodiazepine derivative | 20170125 |
Complexity: | 243 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.058577502 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.058577502 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 76.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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